N-(4-methyl-3-propanamidophenyl)-4-(pyridin-3-yl)piperazine-1-carboxamide

• ChemBase编号: 684361
• 分子式: C20H25N5O2
• 平均质量: 367.4448
• 单一同位素质量: 367.20082507
• SMILES: C(=O)(N1CCN(CC1)c1cnccc1)Nc1cc(NC(=O)CC)c(cc1)C
• Canonical SMILES: CCC(=O)Nc1cc(ccc1C)NC(=O)N1CCN(CC1)c1cccnc1
• InChI: InChI=1S/C20H25N5O2/c1-3-19(26)23-18-13-16(7-6-15(18)2)22-20(27)25-11-9-24(10-12-25)17-5-4-8-21-14-17/h4-8,13-14H,3,9-12H2,1-2H3,(H,22,27)(H,23,26)
• InChIKey: LCJBYHASFYHTHA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(4-methyl-3-propanamidophenyl)-4-(pyridin-3-yl)piperazine-1-carboxamide
• IUPAC传统名: N-(4-methyl-3-propanamidophenyl)-4-(pyridin-3-yl)piperazine-1-carboxamide
• 别名: N-[4-methyl-3-(propionylamino)phenyl]-4-pyridin-3-ylpiperazine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 13.398333
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.0092242
• LogD (pH = 7.4): 2.2912803
• Log P: 2.2969978
• 摩尔折射率: 108.3139 cm^3
• 极化性: 39.465374 Å^3
• 极化表面积: 77.57 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: 3
• 质子供体: 2
• Log P: 1.45
• LOG S: -3.12
• 极化表面积: 77.57 Å^2
• 可自由旋转的化学键: 4