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

• ChemBase编号: 848179
• 分子式: C19H26N2O4
• 平均质量: 346.42074
• 单一同位素质量: 346.18925732
• SMILES: N1(C(=O)C2(CCN(CC2)C)O)CC(Cc2cc(C(=O)O)ccc2)CC1
• Canonical SMILES: CN1CCC(CC1)(O)C(=O)N1CCC(C1)Cc1cccc(c1)C(=O)O
• InChI: InChI=1S/C19H26N2O4/c1-20-9-6-19(25,7-10-20)18(24)21-8-5-15(13-21)11-14-3-2-4-16(12-14)17(22)23/h2-4,12,15,25H,5-11,13H2,1H3,(H,22,23)
• InChIKey: WTANYIRTEFVBOA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 4.0446973
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.8683215
• LogD (pH = 7.4): -1.9028839
• Log P: -1.8612394
• 摩尔折射率: 95.4172 cm^3
• 极化性: 36.665043 Å^3
• 极化表面积: 81.08 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: 5
• 质子供体: 2
• Log P: 1.35
• LOG S: -2.88
• 极化表面积: 81.08 Å^2
• 可自由旋转的化学键: 4