4-(4-chlorophenyl)-1-[2-(dimethylamino)-4-methylpyrimidine-5-carbonyl]piperidin-4-ol

• ChemBase编号: 632315
• 分子式: C19H23ClN4O2
• 平均质量: 374.86452
• 单一同位素质量: 374.15095368
• SMILES: c1(C(=O)N2CCC(CC2)(c2ccc(cc2)Cl)O)c(nc(nc1)N(C)C)C
• Canonical SMILES: Clc1ccc(cc1)C1(O)CCN(CC1)C(=O)c1cnc(nc1C)N(C)C
• InChI: InChI=1S/C19H23ClN4O2/c1-13-16(12-21-18(22-13)23(2)3)17(25)24-10-8-19(26,9-11-24)14-4-6-15(20)7-5-14/h4-7,12,26H,8-11H2,1-3H3
• InChIKey: RLTYVTVKDRFWMB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(4-chlorophenyl)-1-[2-(dimethylamino)-4-methylpyrimidine-5-carbonyl]piperidin-4-ol
• IUPAC传统名: 4-(4-chlorophenyl)-1-[2-(dimethylamino)-4-methylpyrimidine-5-carbonyl]piperidin-4-ol
• 别名: 4-(4-chlorophenyl)-1-{[2-(dimethylamino)-4-methylpyrimidin-5-yl]carbonyl}piperidin-4-ol

理论计算性质

JChem

• Acid pKa: 13.963124
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.8353038
• LogD (pH = 7.4): 1.8362616
• Log P: 1.836274
• 摩尔折射率: 103.5915 cm^3
• 极化性: 38.543346 Å^3
• 极化表面积: 69.56 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: 1
• Log P: 2.22
• LOG S: -3.83
• 极化表面积: 69.56 Å^2
• 可自由旋转的化学键: 3