1-[2-({1-[(4-chlorophenyl)methyl]piperidin-4-yl}amino)-4-methylpyrimidin-5-yl]ethan-1-one

• ChemBase编号: 350718
• 分子式: C19H23ClN4O
• 平均质量: 358.86512
• 单一同位素质量: 358.15603906
• SMILES: c1(c(nc(nc1)NC1CCN(Cc2ccc(Cl)cc2)CC1)C)C(=O)C
• Canonical SMILES: Clc1ccc(cc1)CN1CCC(CC1)Nc1ncc(c(n1)C)C(=O)C
• InChI: InChI=1S/C19H23ClN4O/c1-13-18(14(2)25)11-21-19(22-13)23-17-7-9-24(10-8-17)12-15-3-5-16(20)6-4-15/h3-6,11,17H,7-10,12H2,1-2H3,(H,21,22,23)
• InChIKey: AFMLVQSXPKIQJZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-({1-[(4-chlorophenyl)methyl]piperidin-4-yl}amino)-4-methylpyrimidin-5-yl]ethan-1-one
• IUPAC传统名: 1-[2-({1-[(4-chlorophenyl)methyl]piperidin-4-yl}amino)-4-methylpyrimidin-5-yl]ethanone
• 别名: 1-(2-{[1-(4-chlorobenzyl)piperidin-4-yl]amino}-4-methylpyrimidin-5-yl)ethanone

理论计算性质

JChem

• Acid pKa: 14.541466
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.8672276
• LogD (pH = 7.4): 2.1352167
• Log P: 2.2456412
• 摩尔折射率: 102.7249 cm^3
• 极化性: 38.483273 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: 2.75
• LOG S: -3.8
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 5