(1R,3S)-3-{4-[(4-tert-butylphenyl)methyl]piperazine-1-carbonyl}cyclopentane-1-carboxylic acid

• ChemBase ID: 790184
• Molecular Formular: C22H32N2O3
• Molecular Mass: 372.50108
• Monoisotopic Mass: 372.24129289
• SMILES: C(=O)(N1CCN(Cc2ccc(C(C)(C)C)cc2)CC1)[C@@H]1C[C@H](C(=O)O)CC1
• Canonical SMILES: OC(=O)[C@@H]1CC[C@@H](C1)C(=O)N1CCN(CC1)Cc1ccc(cc1)C(C)(C)C
• InChI: InChI=1S/C22H32N2O3/c1-22(2,3)19-8-4-16(5-9-19)15-23-10-12-24(13-11-23)20(25)17-6-7-18(14-17)21(26)27/h4-5,8-9,17-18H,6-7,10-15H2,1-3H3,(H,26,27)/t17-,18+/m0/s1
• InChIKey: BMBWKKHUYQJTKY-ZWKOTPCHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,3S)-3-{4-[(4-tert-butylphenyl)methyl]piperazine-1-carbonyl}cyclopentane-1-carboxylic acid
• IUPAC Traditional name: (1R,3S)-3-{4-[(4-tert-butylphenyl)methyl]piperazine-1-carbonyl}cyclopentane-1-carboxylic acid
• Synonyms: (1R*,3S*)-3-{[4-(4-tert-butylbenzyl)piperazin-1-yl]carbonyl}cyclopentanecarboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.0518427
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.89567214
• LogD (pH = 7.4): 0.43910563
• Log P: 0.87727386
• Molar Refractivity: 106.429 cm^3
• Polarizability: 41.49813 Å^3
• Polar Surface Area: 60.85 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.03
• LOG S: -4.5
• Polar Surface Area: 60.85 Å^2
• Rotatable Bonds: 5