4-{2-[(1-cyclopentylpiperidin-3-yl)formamido]ethyl}benzoic acid

• ChemBase编号: 577661
• 分子式: C20H28N2O3
• 平均质量: 344.44792
• 单一同位素质量: 344.20999277
• SMILES: N1(CC(C(=O)NCCc2ccc(C(=O)O)cc2)CCC1)C1CCCC1
• Canonical SMILES: O=C(C1CCCN(C1)C1CCCC1)NCCc1ccc(cc1)C(=O)O
• InChI: InChI=1S/C20H28N2O3/c23-19(17-4-3-13-22(14-17)18-5-1-2-6-18)21-12-11-15-7-9-16(10-8-15)20(24)25/h7-10,17-18H,1-6,11-14H2,(H,21,23)(H,24,25)
• InChIKey: NIXBLXHMNGWYNZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{2-[(1-cyclopentylpiperidin-3-yl)formamido]ethyl}benzoic acid
• IUPAC传统名: 4-{2-[(1-cyclopentylpiperidin-3-yl)formamido]ethyl}benzoic acid
• 别名: 4-(2-{[(1-cyclopentyl-3-piperidinyl)carbonyl]amino}ethyl)benzoic acid

理论计算性质

JChem

• Acid pKa: 4.067861
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.11760072
• LogD (pH = 7.4): 0.12988225
• Log P: 0.12999643
• 摩尔折射率: 97.9719 cm^3
• 极化性: 37.868023 Å^3
• 极化表面积: 69.64 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.94
• LOG S: -4.22
• 极化表面积: 69.64 Å^2
• 可自由旋转的化学键: 6