3-(3-chlorobenzoyl)-1-{2-methylpyrido[2,3-d]pyrimidin-4-yl}piperidine

• ChemBase编号: 551354
• 分子式: C20H19ClN4O
• 平均质量: 366.84406
• 单一同位素质量: 366.12473893
• SMILES: c1(N2CC(C(=O)c3cc(Cl)ccc3)CCC2)c2c(nc(n1)C)nccc2
• Canonical SMILES: Clc1cccc(c1)C(=O)C1CCCN(C1)c1nc(C)nc2c1cccn2
• InChI: InChI=1S/C20H19ClN4O/c1-13-23-19-17(8-3-9-22-19)20(24-13)25-10-4-6-15(12-25)18(26)14-5-2-7-16(21)11-14/h2-3,5,7-9,11,15H,4,6,10,12H2,1H3
• InChIKey: SEBYZWWKVNTLJV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3-chlorobenzoyl)-1-{2-methylpyrido[2,3-d]pyrimidin-4-yl}piperidine
• IUPAC传统名: 3-(3-chlorobenzoyl)-1-{2-methylpyrido[2,3-d]pyrimidin-4-yl}piperidine
• 别名: (3-chlorophenyl)[1-(2-methylpyrido[2,3-d]pyrimidin-4-yl)piperidin-3-yl]methanone

理论计算性质

JChem

• Acid pKa: 16.115585
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 4.324771
• LogD (pH = 7.4): 4.3248153
• Log P: 4.3248158
• 摩尔折射率: 104.4327 cm^3
• 极化性: 39.215202 Å^3
• 极化表面积: 58.98 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: 0
• Log P: 2.2
• LOG S: -3.75
• 极化表面积: 58.98 Å^2
• 可自由旋转的化学键: 3