N-[2-(4-chlorophenyl)-2-(piperidin-1-yl)ethyl]-4-methylpyrimidine-5-carboxamide

• ChemBase编号: 386520
• 分子式: C19H23ClN4O
• 平均质量: 358.86512
• 单一同位素质量: 358.15603906
• SMILES: c1(C(=O)NCC(N2CCCCC2)c2ccc(cc2)Cl)c(ncnc1)C
• Canonical SMILES: Clc1ccc(cc1)C(N1CCCCC1)CNC(=O)c1cncnc1C
• InChI: InChI=1S/C19H23ClN4O/c1-14-17(11-21-13-23-14)19(25)22-12-18(24-9-3-2-4-10-24)15-5-7-16(20)8-6-15/h5-8,11,13,18H,2-4,9-10,12H2,1H3,(H,22,25)
• InChIKey: NKRJPDXFEWGSFI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(4-chlorophenyl)-2-(piperidin-1-yl)ethyl]-4-methylpyrimidine-5-carboxamide
• IUPAC传统名: N-[2-(4-chlorophenyl)-2-(piperidin-1-yl)ethyl]-4-methylpyrimidine-5-carboxamide
• 别名: N-[2-(4-chlorophenyl)-2-piperidin-1-ylethyl]-4-methylpyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 13.222337
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.8490466
• LogD (pH = 7.4): 2.3152153
• Log P: 2.5127175
• 摩尔折射率: 100.5376 cm^3
• 极化性: 38.284912 Å^3
• 极化表面积: 58.12 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: 4
• 质子供体: 1
• Log P: 2.12
• LOG S: -3.63
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 5