3-(cyclopropylmethyl)-1-[2-(pyridin-3-yl)acetyl]piperidine-3-carboxylic acid

• ChemBase编号: 528940
• 分子式: C17H22N2O3
• 平均质量: 302.36818
• 单一同位素质量: 302.16304257
• SMILES: C1(C(=O)O)(CN(C(=O)Cc2cnccc2)CCC1)CC1CC1
• Canonical SMILES: O=C(N1CCCC(C1)(CC1CC1)C(=O)O)Cc1cccnc1
• InChI: InChI=1S/C17H22N2O3/c20-15(9-14-3-1-7-18-11-14)19-8-2-6-17(12-19,16(21)22)10-13-4-5-13/h1,3,7,11,13H,2,4-6,8-10,12H2,(H,21,22)
• InChIKey: GXHMXGSGJWUGCM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(cyclopropylmethyl)-1-[2-(pyridin-3-yl)acetyl]piperidine-3-carboxylic acid
• IUPAC传统名: 3-(cyclopropylmethyl)-1-[2-(pyridin-3-yl)acetyl]piperidine-3-carboxylic acid
• 别名: 3-(cyclopropylmethyl)-1-(3-pyridinylacetyl)-3-piperidinecarboxylic acid

理论计算性质

JChem

• Acid pKa: 4.0366297
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.16992807
• LogD (pH = 7.4): -1.477649
• Log P: 0.6815089
• 摩尔折射率: 81.5016 cm^3
• 极化性: 31.8067 Å^3
• 极化表面积: 70.5 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.42
• LOG S: -1.32
• 极化表面积: 70.5 Å^2
• 可自由旋转的化学键: 5