N-(4-chloro-2-methoxy-5-methylphenyl)-4-(pyridin-4-yl)piperazine-1-carboxamide

• ChemBase编号: 357200
• 分子式: C18H21ClN4O2
• 平均质量: 360.83794
• 单一同位素质量: 360.13530361
• SMILES: C(=O)(N1CCN(c2ccncc2)CC1)Nc1c(cc(c(c1)C)Cl)OC
• Canonical SMILES: COc1cc(Cl)c(cc1NC(=O)N1CCN(CC1)c1ccncc1)C
• InChI: InChI=1S/C18H21ClN4O2/c1-13-11-16(17(25-2)12-15(13)19)21-18(24)23-9-7-22(8-10-23)14-3-5-20-6-4-14/h3-6,11-12H,7-10H2,1-2H3,(H,21,24)
• InChIKey: KIVMKCLCCYISST-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(4-chloro-2-methoxy-5-methylphenyl)-4-(pyridin-4-yl)piperazine-1-carboxamide
• IUPAC传统名: N-(4-chloro-2-methoxy-5-methylphenyl)-4-(pyridin-4-yl)piperazine-1-carboxamide
• 别名: N-(4-chloro-2-methoxy-5-methylphenyl)-4-pyridin-4-ylpiperazine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 11.854778
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.8221941
• LogD (pH = 7.4): 1.9704925
• Log P: 2.805125
• 摩尔折射率: 100.092 cm^3
• 极化性: 37.144196 Å^3
• 极化表面积: 57.7 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: 3
• 质子供体: 1
• Log P: 2.62
• LOG S: -4.07
• 极化表面积: 57.7 Å^2
• 可自由旋转的化学键: 3