3-(cyclopropylmethyl)-1-[3-(pyridin-4-yl)propanoyl]piperidine-3-carboxylic acid

• ChemBase编号: 403215
• 分子式: C18H24N2O3
• 平均质量: 316.39476
• 单一同位素质量: 316.17869264
• SMILES: C1(C(=O)O)(CN(C(=O)CCc2ccncc2)CCC1)CC1CC1
• Canonical SMILES: O=C(N1CCCC(C1)(CC1CC1)C(=O)O)CCc1ccncc1
• InChI: InChI=1S/C18H24N2O3/c21-16(5-4-14-6-9-19-10-7-14)20-11-1-8-18(13-20,17(22)23)12-15-2-3-15/h6-7,9-10,15H,1-5,8,11-13H2,(H,22,23)
• InChIKey: RGIKBQORQZLIIN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(cyclopropylmethyl)-1-[3-(pyridin-4-yl)propanoyl]piperidine-3-carboxylic acid
• IUPAC传统名: 3-(cyclopropylmethyl)-1-[3-(pyridin-4-yl)propanoyl]piperidine-3-carboxylic acid
• 别名: 3-(cyclopropylmethyl)-1-[3-(4-pyridinyl)propanoyl]-3-piperidinecarboxylic acid

理论计算性质

JChem

• Acid pKa: 4.145514
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.693352
• LogD (pH = 7.4): -0.94561416
• Log P: 0.9768995
• 摩尔折射率: 86.1026 cm^3
• 极化性: 33.644035 Å^3
• 极化表面积: 70.5 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: 4
• 质子供体: 1
• Log P: 1.93
• LOG S: -1.86
• 极化表面积: 70.5 Å^2
• 可自由旋转的化学键: 6