2-{4-[3-(benzylcarbamoyl)piperidin-1-yl]piperidin-1-yl}acetic acid

• ChemBase编号: 635753
• 分子式: C20H29N3O3
• 平均质量: 359.46256
• 单一同位素质量: 359.2208918
• SMILES: N1(CC(C(=O)NCc2ccccc2)CCC1)C1CCN(CC(=O)O)CC1
• Canonical SMILES: OC(=O)CN1CCC(CC1)N1CCCC(C1)C(=O)NCc1ccccc1
• InChI: InChI=1S/C20H29N3O3/c24-19(25)15-22-11-8-18(9-12-22)23-10-4-7-17(14-23)20(26)21-13-16-5-2-1-3-6-16/h1-3,5-6,17-18H,4,7-15H2,(H,21,26)(H,24,25)
• InChIKey: DQULFMRUXIIQFG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[3-(benzylcarbamoyl)piperidin-1-yl]piperidin-1-yl}acetic acid
• IUPAC传统名: {4-[3-(benzylcarbamoyl)piperidin-1-yl]piperidin-1-yl}acetic acid
• 别名: {3-[(benzylamino)carbonyl]-1,4'-bipiperidin-1'-yl}acetic acid

理论计算性质

JChem

• Acid pKa: 1.7701027
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -3.789412
• LogD (pH = 7.4): -2.105149
• Log P: -1.7013566
• 摩尔折射率: 101.0832 cm^3
• 极化性: 39.424213 Å^3
• 极化表面积: 72.88 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.62
• LOG S: -5.27
• 极化表面积: 72.88 Å^2
• 可自由旋转的化学键: 6