4-(cyclopropylmethyl)-1-[6-(1-hydroxyethyl)pyridin-2-yl]piperidine-4-carboxylic acid

• ChemBase编号: 511273
• 分子式: C17H24N2O3
• 平均质量: 304.38406
• 单一同位素质量: 304.17869264
• SMILES: n1c(N2CCC(C(=O)O)(CC3CC3)CC2)cccc1C(O)C
• Canonical SMILES: CC(c1cccc(n1)N1CCC(CC1)(CC1CC1)C(=O)O)O
• InChI: InChI=1S/C17H24N2O3/c1-12(20)14-3-2-4-15(18-14)19-9-7-17(8-10-19,16(21)22)11-13-5-6-13/h2-4,12-13,20H,5-11H2,1H3,(H,21,22)
• InChIKey: ZIRQCPVDSOAJCB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(cyclopropylmethyl)-1-[6-(1-hydroxyethyl)pyridin-2-yl]piperidine-4-carboxylic acid
• IUPAC传统名: 4-(cyclopropylmethyl)-1-[6-(1-hydroxyethyl)pyridin-2-yl]piperidine-4-carboxylic acid
• 别名: 4-(cyclopropylmethyl)-1-[6-(1-hydroxyethyl)pyridin-2-yl]piperidine-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 4.060587
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.83348083
• LogD (pH = 7.4): -0.33414045
• Log P: 0.9025209
• 摩尔折射率: 84.2621 cm^3
• 极化性: 32.351402 Å^3
• 极化表面积: 73.66 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: 2
• Log P: 1.43
• LOG S: -2.25
• 极化表面积: 73.66 Å^2
• 可自由旋转的化学键: 5