N-methyl-1-{[2-(3-methylphenyl)pyrimidin-5-yl]methyl}piperidine-2-carboxamide

• ChemBase编号: 359241
• 分子式: C19H24N4O
• 平均质量: 324.42006
• 单一同位素质量: 324.19501141
• SMILES: N1(C(C(=O)NC)CCCC1)Cc1cnc(nc1)c1cc(ccc1)C
• Canonical SMILES: CNC(=O)C1CCCCN1Cc1cnc(nc1)c1cccc(c1)C
• InChI: InChI=1S/C19H24N4O/c1-14-6-5-7-16(10-14)18-21-11-15(12-22-18)13-23-9-4-3-8-17(23)19(24)20-2/h5-7,10-12,17H,3-4,8-9,13H2,1-2H3,(H,20,24)
• InChIKey: BNKVHRSWUJPAJL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-1-{[2-(3-methylphenyl)pyrimidin-5-yl]methyl}piperidine-2-carboxamide
• IUPAC传统名: N-methyl-1-{[2-(3-methylphenyl)pyrimidin-5-yl]methyl}piperidine-2-carboxamide
• 别名: N-methyl-1-{[2-(3-methylphenyl)pyrimidin-5-yl]methyl}piperidine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 15.361842
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.1668738
• LogD (pH = 7.4): 2.5934021
• Log P: 2.767728
• 摩尔折射率: 106.4081 cm^3
• 极化性: 37.324245 Å^3
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.71
• LOG S: -3.03
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 4