N-(6-chloropyridin-3-yl)-4-(2-methylpyrimidin-4-yl)piperidine-1-carboxamide

• ChemBase编号: 792570
• 分子式: C16H18ClN5O
• 平均质量: 331.80002
• 单一同位素质量: 331.1199879
• SMILES: C(=O)(N1CCC(c2nc(ncc2)C)CC1)Nc1cnc(Cl)cc1
• Canonical SMILES: O=C(N1CCC(CC1)c1ccnc(n1)C)Nc1ccc(nc1)Cl
• InChI: InChI=1S/C16H18ClN5O/c1-11-18-7-4-14(20-11)12-5-8-22(9-6-12)16(23)21-13-2-3-15(17)19-10-13/h2-4,7,10,12H,5-6,8-9H2,1H3,(H,21,23)
• InChIKey: WWWIDQURWOJPFI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(6-chloropyridin-3-yl)-4-(2-methylpyrimidin-4-yl)piperidine-1-carboxamide
• IUPAC传统名: N-(6-chloropyridin-3-yl)-4-(2-methylpyrimidin-4-yl)piperidine-1-carboxamide
• 别名: N-(6-chloropyridin-3-yl)-4-(2-methylpyrimidin-4-yl)piperidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 12.119946
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.1278028
• LogD (pH = 7.4): 2.1280994
• Log P: 2.1281111
• 摩尔折射率: 90.7767 cm^3
• 极化性: 33.614967 Å^3
• 极化表面积: 71.01 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.2
• LOG S: -2.64
• 极化表面积: 71.01 Å^2
• 可自由旋转的化学键: 2