4-{1-[2-oxo-2-(piperidin-1-yl)ethyl]piperidin-3-yl}benzoic acid

• ChemBase编号: 671380
• 分子式: C19H26N2O3
• 平均质量: 330.42134
• 单一同位素质量: 330.1943427
• SMILES: C(=O)(N1CCCCC1)CN1CC(c2ccc(C(=O)O)cc2)CCC1
• Canonical SMILES: O=C(N1CCCCC1)CN1CCCC(C1)c1ccc(cc1)C(=O)O
• InChI: InChI=1S/C19H26N2O3/c22-18(21-11-2-1-3-12-21)14-20-10-4-5-17(13-20)15-6-8-16(9-7-15)19(23)24/h6-9,17H,1-5,10-14H2,(H,23,24)
• InChIKey: NAAVZPRDWIHTOG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{1-[2-oxo-2-(piperidin-1-yl)ethyl]piperidin-3-yl}benzoic acid
• IUPAC传统名: 4-{1-[2-oxo-2-(piperidin-1-yl)ethyl]piperidin-3-yl}benzoic acid
• 别名: 4-[1-(2-oxo-2-piperidin-1-ylethyl)piperidin-3-yl]benzoic acid

理论计算性质

JChem

• Acid pKa: 3.913128
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.5406747
• LogD (pH = 7.4): -0.6110868
• Log P: -0.53680116
• 摩尔折射率: 93.7951 cm^3
• 极化性: 35.951942 Å^3
• 极化表面积: 60.85 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.19
• LOG S: -4.33
• 极化表面积: 60.85 Å^2
• 可自由旋转的化学键: 4