4-[1-(4-hydroxy-1-methylpiperidine-4-carbonyl)piperidin-3-yl]benzoic acid

• ChemBase编号: 495351
• 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(c2ccc(C(=O)O)cc2)CCC1
• Canonical SMILES: CN1CCC(CC1)(O)C(=O)N1CCCC(C1)c1ccc(cc1)C(=O)O
• InChI: InChI=1S/C19H26N2O4/c1-20-11-8-19(25,9-12-20)18(24)21-10-2-3-16(13-21)14-4-6-15(7-5-14)17(22)23/h4-7,16,25H,2-3,8-13H2,1H3,(H,22,23)
• InChIKey: YNWVEXWWMRIKOJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 4.0672297
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.8682351
• LogD (pH = 7.4): -1.9021667
• Log P: -1.8607117
• 摩尔折射率: 95.4172 cm^3
• 极化性: 36.66441 Å^3
• 极化表面积: 81.08 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.44
• LOG S: -2.96
• 极化表面积: 81.08 Å^2
• 可自由旋转的化学键: 3