N-{[(3S,4S)-3-hydroxy-1-[2-(2-hydroxyphenyl)acetyl]piperidin-4-yl]methyl}cyclopentanecarboxamide

• ChemBase编号: 739956
• 分子式: C20H28N2O4
• 平均质量: 360.44732
• 单一同位素质量: 360.20490739
• SMILES: N1(C(=O)Cc2c(O)cccc2)C[C@H]([C@H](CNC(=O)C2CCCC2)CC1)O
• Canonical SMILES: O[C@@H]1CN(CC[C@H]1CNC(=O)C1CCCC1)C(=O)Cc1ccccc1O
• InChI: InChI=1S/C20H28N2O4/c23-17-8-4-3-7-15(17)11-19(25)22-10-9-16(18(24)13-22)12-21-20(26)14-5-1-2-6-14/h3-4,7-8,14,16,18,23-24H,1-2,5-6,9-13H2,(H,21,26)/t16-,18+/m0/s1
• InChIKey: RTAXQRQAWVEJHM-FUHWJXTLSA-N

名称和登记号

名称

• IUPAC标准名: N-{[(3S,4S)-3-hydroxy-1-[2-(2-hydroxyphenyl)acetyl]piperidin-4-yl]methyl}cyclopentanecarboxamide
• IUPAC传统名: N-{[(3S,4S)-3-hydroxy-1-[2-(2-hydroxyphenyl)acetyl]piperidin-4-yl]methyl}cyclopentanecarboxamide
• 别名: N-({(3S*,4S*)-3-hydroxy-1-[(2-hydroxyphenyl)acetyl]piperidin-4-yl}methyl)cyclopentanecarboxamide

理论计算性质

JChem

• Acid pKa: 9.286102
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 1.0739791
• LogD (pH = 7.4): 1.0684751
• Log P: 1.0740501
• 摩尔折射率: 98.4696 cm^3
• 极化性: 38.31014 Å^3
• 极化表面积: 89.87 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 0.42
• LOG S: -1.61
• 极化表面积: 89.87 Å^2
• 可自由旋转的化学键: 5