N-(3-chloro-2-methylphenyl)-4-(5-methylpyrimidin-4-yl)piperidine-1-carboxamide

• ChemBase编号: 459308
• 分子式: C18H21ClN4O
• 平均质量: 344.83854
• 单一同位素质量: 344.14038899
• SMILES: C(=O)(N1CCC(c2ncncc2C)CC1)Nc1c(c(Cl)ccc1)C
• Canonical SMILES: O=C(N1CCC(CC1)c1ncncc1C)Nc1cccc(c1C)Cl
• InChI: InChI=1S/C18H21ClN4O/c1-12-10-20-11-21-17(12)14-6-8-23(9-7-14)18(24)22-16-5-3-4-15(19)13(16)2/h3-5,10-11,14H,6-9H2,1-2H3,(H,22,24)
• InChIKey: OFJXNOUJXITDQL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3-chloro-2-methylphenyl)-4-(5-methylpyrimidin-4-yl)piperidine-1-carboxamide
• IUPAC传统名: N-(3-chloro-2-methylphenyl)-4-(5-methylpyrimidin-4-yl)piperidine-1-carboxamide
• 别名: N-(3-chloro-2-methylphenyl)-4-(5-methylpyrimidin-4-yl)piperidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 13.307473
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.4331882
• LogD (pH = 7.4): 3.4332113
• Log P: 3.4332123
• 摩尔折射率: 97.3303 cm^3
• 极化性: 36.18948 Å^3
• 极化表面积: 58.12 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: 3
• 质子供体: 1
• Log P: 2.84
• LOG S: -4.14
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 2