methyl 1-[(3R,5S)-5-(4-phenylpiperazine-1-carbonyl)-1-{[4-(propan-2-yl)phenyl]methyl}pyrrolidin-3-yl]-1H-1,2,3-triazole-4-carboxylate

• ChemBase ID: 397239
• Molecular Formular: C29H36N6O3
• Molecular Mass: 516.63454
• Monoisotopic Mass: 516.28488904
• SMILES: c1(nnn(c1)[C@@H]1C[C@H](N(C1)Cc1ccc(cc1)C(C)C)C(=O)N1CCN(CC1)c1ccccc1)C(=O)OC
• Canonical SMILES: COC(=O)c1nnn(c1)[C@H]1CN([C@@H](C1)C(=O)N1CCN(CC1)c1ccccc1)Cc1ccc(cc1)C(C)C
• InChI: InChI=1S/C29H36N6O3/c1-21(2)23-11-9-22(10-12-23)18-34-19-25(35-20-26(30-31-35)29(37)38-3)17-27(34)28(36)33-15-13-32(14-16-33)24-7-5-4-6-8-24/h4-12,20-21,25,27H,13-19H2,1-3H3/t25-,27+/m1/s1
• InChIKey: ONNIWAMBXDHYRV-VPUSJEBWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 1-[(3R,5S)-5-(4-phenylpiperazine-1-carbonyl)-1-{[4-(propan-2-yl)phenyl]methyl}pyrrolidin-3-yl]-1H-1,2,3-triazole-4-carboxylate
• IUPAC Traditional name: methyl 1-[(3R,5S)-1-[(4-isopropylphenyl)methyl]-5-(4-phenylpiperazine-1-carbonyl)pyrrolidin-3-yl]-1,2,3-triazole-4-carboxylate
• Synonyms: methyl 1-{(3R,5S)-1-(4-isopropylbenzyl)-5-[(4-phenyl-1-piperazinyl)carbonyl]-3-pyrrolidinyl}-1H-1,2,3-triazole-4-carboxylate

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 2.4268117
• LogD (pH = 7.4): 3.9664085
• Log P: 4.2144747
• Molar Refractivity: 158.3549 cm^3
• Polarizability: 56.16314 Å^3
• Polar Surface Area: 83.8 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 0
• Log P: 3.7
• LOG S: -5.03
• Polar Surface Area: 83.8 Å^2
• Rotatable Bonds: 6