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

• ChemBase编号: 495512
• 分子式: C20H25N3O2
• 平均质量: 339.4314
• 单一同位素质量: 339.19467706
• SMILES: C1(C(=O)O)(CN(Cc2cnc(nc2)c2cc(ccc2)C)CCC1)CC
• Canonical SMILES: CCC1(CCCN(C1)Cc1cnc(nc1)c1cccc(c1)C)C(=O)O
• InChI: InChI=1S/C20H25N3O2/c1-3-20(19(24)25)8-5-9-23(14-20)13-16-11-21-18(22-12-16)17-7-4-6-15(2)10-17/h4,6-7,10-12H,3,5,8-9,13-14H2,1-2H3,(H,24,25)
• InChIKey: ICGMOJGTPJUXOD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.3862553
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.113873
• LogD (pH = 7.4): 1.1106354
• Log P: 1.1155396
• 摩尔折射率: 109.0472 cm^3
• 极化性: 38.459663 Å^3
• 极化表面积: 66.32 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: 5
• 质子供体: 1
• Log P: 3.47
• LOG S: -6.71
• 极化表面积: 66.32 Å^2
• 可自由旋转的化学键: 5