methyl (2S)-1-{2-[4-(4-{methyl[(3-methylpyridin-2-yl)methyl]amino}piperidin-1-yl)phenyl]acetyl}pyrrolidine-2-carboxylate

• ChemBase ID: 619904
• Molecular Formular: C27H36N4O3
• Molecular Mass: 464.59974
• Monoisotopic Mass: 464.27874103
• SMILES: N1(C(=O)Cc2ccc(N3CCC(N(Cc4ncccc4C)C)CC3)cc2)[C@H](C(=O)OC)CCC1
• Canonical SMILES: COC(=O)[C@@H]1CCCN1C(=O)Cc1ccc(cc1)N1CCC(CC1)N(Cc1ncccc1C)C
• InChI: InChI=1S/C27H36N4O3/c1-20-6-4-14-28-24(20)19-29(2)22-12-16-30(17-13-22)23-10-8-21(9-11-23)18-26(32)31-15-5-7-25(31)27(33)34-3/h4,6,8-11,14,22,25H,5,7,12-13,15-19H2,1-3H3/t25-/m0/s1
• InChIKey: YZAZWYZFUFIMSR-VWLOTQADSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl (2S)-1-{2-[4-(4-{methyl[(3-methylpyridin-2-yl)methyl]amino}piperidin-1-yl)phenyl]acetyl}pyrrolidine-2-carboxylate
• IUPAC Traditional name: methyl (2S)-1-{2-[4-(4-{methyl[(3-methylpyridin-2-yl)methyl]amino}piperidin-1-yl)phenyl]acetyl}pyrrolidine-2-carboxylate
• Synonyms: methyl 1-{[4-(4-{methyl[(3-methyl-2-pyridinyl)methyl]amino}-1-piperidinyl)phenyl]acetyl}-L-prolinate

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 0.093434036
• LogD (pH = 7.4): 1.8724817
• Log P: 2.7295787
• Molar Refractivity: 133.9756 cm^3
• Polarizability: 51.58935 Å^3
• Polar Surface Area: 65.98 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 3.9
• LOG S: -4.48
• Polar Surface Area: 65.98 Å^2
• Rotatable Bonds: 7