3-(cyclopropylmethyl)-1-{[2-(pyridin-2-yl)pyrimidin-5-yl]methyl}piperidine-3-carboxylic acid

• ChemBase编号: 426294
• 分子式: C20H24N4O2
• 平均质量: 352.43016
• 单一同位素质量: 352.18992603
• SMILES: C1(C(=O)O)(CN(Cc2cnc(nc2)c2ncccc2)CCC1)CC1CC1
• Canonical SMILES: OC(=O)C1(CCCN(C1)Cc1cnc(nc1)c1ccccn1)CC1CC1
• InChI: InChI=1S/C20H24N4O2/c25-19(26)20(10-15-5-6-15)7-3-9-24(14-20)13-16-11-22-18(23-12-16)17-4-1-2-8-21-17/h1-2,4,8,11-12,15H,3,5-7,9-10,13-14H2,(H,25,26)
• InChIKey: OPLGUNDFAOUIOO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(cyclopropylmethyl)-1-{[2-(pyridin-2-yl)pyrimidin-5-yl]methyl}piperidine-3-carboxylic acid
• IUPAC传统名: 3-(cyclopropylmethyl)-1-{[2-(pyridin-2-yl)pyrimidin-5-yl]methyl}piperidine-3-carboxylic acid
• 别名: 3-(cyclopropylmethyl)-1-[(2-pyridin-2-ylpyrimidin-5-yl)methyl]piperidine-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.386331
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.025065146
• LogD (pH = 7.4): 0.021772306
• Log P: 0.02673546
• 摩尔折射率: 108.8245 cm^3
• 极化性: 38.759197 Å^3
• 极化表面积: 79.21 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: 6
• 质子供体: 1
• Log P: 2.3
• LOG S: -5.8
• 极化表面积: 79.21 Å^2
• 可自由旋转的化学键: 6