1-(6-aminopyrimidin-4-yl)-4-(3-phenylpropyl)piperidine-4-carboxylic acid

• ChemBase编号: 865394
• 分子式: C19H24N4O2
• 平均质量: 340.41946
• 单一同位素质量: 340.18992603
• SMILES: c1(N2CCC(C(=O)O)(CC2)CCCc2ccccc2)cc(ncn1)N
• Canonical SMILES: Nc1ncnc(c1)N1CCC(CC1)(CCCc1ccccc1)C(=O)O
• InChI: InChI=1S/C19H24N4O2/c20-16-13-17(22-14-21-16)23-11-9-19(10-12-23,18(24)25)8-4-7-15-5-2-1-3-6-15/h1-3,5-6,13-14H,4,7-12H2,(H,24,25)(H2,20,21,22)
• InChIKey: JFIQPHOOUOWIFB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(6-aminopyrimidin-4-yl)-4-(3-phenylpropyl)piperidine-4-carboxylic acid
• IUPAC传统名: 1-(6-aminopyrimidin-4-yl)-4-(3-phenylpropyl)piperidine-4-carboxylic acid
• 别名: 1-(6-aminopyrimidin-4-yl)-4-(3-phenylpropyl)piperidine-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 4.203469
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 1.4670075
• LogD (pH = 7.4): 1.0922976
• Log P: 1.4441267
• 摩尔折射率: 99.2592 cm^3
• 极化性: 36.68819 Å^3
• 极化表面积: 92.34 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: 2
• Log P: 3.13
• LOG S: -3.96
• 极化表面积: 92.34 Å^2
• 可自由旋转的化学键: 6