3-{[1-(1-methylpiperidine-4-carbonyl)pyrrolidin-3-yl]methyl}benzoic acid

• ChemBase编号: 354684
• 分子式: C19H26N2O3
• 平均质量: 330.42134
• 单一同位素质量: 330.1943427
• SMILES: N1(C(=O)C2CCN(CC2)C)CC(Cc2cc(C(=O)O)ccc2)CC1
• Canonical SMILES: CN1CCC(CC1)C(=O)N1CCC(C1)Cc1cccc(c1)C(=O)O
• InChI: InChI=1S/C19H26N2O3/c1-20-8-6-16(7-9-20)18(22)21-10-5-15(13-21)11-14-3-2-4-17(12-14)19(23)24/h2-4,12,15-16H,5-11,13H2,1H3,(H,23,24)
• InChIKey: JECTYFPSMALEMC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[1-(1-methylpiperidine-4-carbonyl)pyrrolidin-3-yl]methyl}benzoic acid
• IUPAC传统名: 3-{[1-(1-methylpiperidine-4-carbonyl)pyrrolidin-3-yl]methyl}benzoic acid
• 别名: 3-({1-[(1-methyl-4-piperidinyl)carbonyl]-3-pyrrolidinyl}methyl)benzoic acid

理论计算性质

JChem

• Acid pKa: 4.0447335
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.82886475
• LogD (pH = 7.4): -0.83099055
• Log P: -0.8208366
• 摩尔折射率: 93.9504 cm^3
• 极化性: 36.028316 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: 2.47
• LOG S: -3.72
• 极化表面积: 60.85 Å^2
• 可自由旋转的化学键: 4