3-{[(1-cyclopentanecarbonylpiperidin-4-yl)formamido]methyl}benzoic acid

• ChemBase编号: 722920
• 分子式: C20H26N2O4
• 平均质量: 358.43144
• 单一同位素质量: 358.18925732
• SMILES: N1(C(=O)C2CCCC2)CCC(C(=O)NCc2cc(C(=O)O)ccc2)CC1
• Canonical SMILES: O=C(C1CCN(CC1)C(=O)C1CCCC1)NCc1cccc(c1)C(=O)O
• InChI: InChI=1S/C20H26N2O4/c23-18(21-13-14-4-3-7-17(12-14)20(25)26)15-8-10-22(11-9-15)19(24)16-5-1-2-6-16/h3-4,7,12,15-16H,1-2,5-6,8-11,13H2,(H,21,23)(H,25,26)
• InChIKey: OODYUBCCVPUVGW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[(1-cyclopentanecarbonylpiperidin-4-yl)formamido]methyl}benzoic acid
• IUPAC传统名: 3-{[(1-cyclopentanecarbonylpiperidin-4-yl)formamido]methyl}benzoic acid
• 别名: 3-[({[1-(cyclopentylcarbonyl)-4-piperidinyl]carbonyl}amino)methyl]benzoic acid

理论计算性质

JChem

• Acid pKa: 4.030492
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.47764325
• LogD (pH = 7.4): -1.1834371
• Log P: 1.9578974
• 摩尔折射率: 97.8301 cm^3
• 极化性: 37.574543 Å^3
• 极化表面积: 86.71 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: 2
• Log P: 1.91
• LOG S: -3.44
• 极化表面积: 86.71 Å^2
• 可自由旋转的化学键: 5