1-(2-methylpyrimidin-4-yl)-4-(3-phenylpropyl)piperidine-4-carboxylic acid

• ChemBase编号: 776711
• 分子式: C20H25N3O2
• 平均质量: 339.4314
• 单一同位素质量: 339.19467706
• SMILES: n1c(N2CCC(C(=O)O)(CC2)CCCc2ccccc2)ccnc1C
• Canonical SMILES: Cc1nccc(n1)N1CCC(CC1)(CCCc1ccccc1)C(=O)O
• InChI: InChI=1S/C20H25N3O2/c1-16-21-13-9-18(22-16)23-14-11-20(12-15-23,19(24)25)10-5-8-17-6-3-2-4-7-17/h2-4,6-7,9,13H,5,8,10-12,14-15H2,1H3,(H,24,25)
• InChIKey: UQCAGVWDDXSLIR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-methylpyrimidin-4-yl)-4-(3-phenylpropyl)piperidine-4-carboxylic acid
• IUPAC传统名: 1-(2-methylpyrimidin-4-yl)-4-(3-phenylpropyl)piperidine-4-carboxylic acid
• 别名: 1-(2-methylpyrimidin-4-yl)-4-(3-phenylpropyl)piperidine-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 4.265637
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.5704513
• LogD (pH = 7.4): 1.6053853
• Log P: 2.5974517
• 摩尔折射率: 98.8697 cm^3
• 极化性: 37.31219 Å^3
• 极化表面积: 66.32 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: 3.33
• LOG S: -4.12
• 极化表面积: 66.32 Å^2
• 可自由旋转的化学键: 6