3-(4-chlorobenzoyl)-1-{2-methylimidazo[1,2-a]pyrimidine-3-carbonyl}piperidine

• ChemBase编号: 328465
• 分子式: C20H19ClN4O2
• 平均质量: 382.84346
• 单一同位素质量: 382.11965355
• SMILES: c1(n2c(nc1C)nccc2)C(=O)N1CC(C(=O)c2ccc(cc2)Cl)CCC1
• Canonical SMILES: Clc1ccc(cc1)C(=O)C1CCCN(C1)C(=O)c1c(C)nc2n1cccn2
• InChI: InChI=1S/C20H19ClN4O2/c1-13-17(25-11-3-9-22-20(25)23-13)19(27)24-10-2-4-15(12-24)18(26)14-5-7-16(21)8-6-14/h3,5-9,11,15H,2,4,10,12H2,1H3
• InChIKey: SHOXQIGGZDXXIR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(4-chlorobenzoyl)-1-{2-methylimidazo[1,2-a]pyrimidine-3-carbonyl}piperidine
• IUPAC传统名: 3-(4-chlorobenzoyl)-1-{2-methylimidazo[1,2-a]pyrimidine-3-carbonyl}piperidine
• 别名: (4-chlorophenyl){1-[(2-methylimidazo[1,2-a]pyrimidin-3-yl)carbonyl]-3-piperidinyl}methanone

理论计算性质

JChem

• Acid pKa: 16.34638
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.7438848
• LogD (pH = 7.4): 1.7439595
• Log P: 1.7439605
• 摩尔折射率: 104.9802 cm^3
• 极化性: 38.881973 Å^3
• 极化表面积: 67.57 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: 5
• 质子供体: 0
• Log P: 2.32
• LOG S: -4.34
• 极化表面积: 67.57 Å^2
• 可自由旋转的化学键: 3