1-[6-(aminomethyl)-2-methylpyrimidin-4-yl]-4-(4-chlorophenyl)piperidin-4-ol

• ChemBase编号: 526309
• 分子式: C17H21ClN4O
• 平均质量: 332.82784
• 单一同位素质量: 332.14038899
• SMILES: c1(nc(nc(c1)CN)C)N1CCC(CC1)(c1ccc(cc1)Cl)O
• Canonical SMILES: NCc1cc(nc(n1)C)N1CCC(CC1)(O)c1ccc(cc1)Cl
• InChI: InChI=1S/C17H21ClN4O/c1-12-20-15(11-19)10-16(21-12)22-8-6-17(23,7-9-22)13-2-4-14(18)5-3-13/h2-5,10,23H,6-9,11,19H2,1H3
• InChIKey: SFOUGKVSAYGYBY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[6-(aminomethyl)-2-methylpyrimidin-4-yl]-4-(4-chlorophenyl)piperidin-4-ol
• IUPAC传统名: 1-[6-(aminomethyl)-2-methylpyrimidin-4-yl]-4-(4-chlorophenyl)piperidin-4-ol
• 别名: 1-[6-(aminomethyl)-2-methylpyrimidin-4-yl]-4-(4-chlorophenyl)piperidin-4-ol

理论计算性质

JChem

• Acid pKa: 13.963285
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.66699845
• LogD (pH = 7.4): 1.0160707
• Log P: 2.111273
• 摩尔折射率: 93.0713 cm^3
• 极化性: 35.35763 Å^3
• 极化表面积: 75.27 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.17
• LOG S: -1.62
• 极化表面积: 75.27 Å^2
• 可自由旋转的化学键: 3