N-cyclohexyl-N-methyl-4-(4-propylpiperazin-1-yl)pyridine-2-carboxamide

• ChemBase编号: 592017
• 分子式: C20H32N4O
• 平均质量: 344.49428
• 单一同位素质量: 344.25761166
• SMILES: C(=O)(c1cc(N2CCN(CC2)CCC)ccn1)N(C1CCCCC1)C
• Canonical SMILES: CCCN1CCN(CC1)c1ccnc(c1)C(=O)N(C1CCCCC1)C
• InChI: InChI=1S/C20H32N4O/c1-3-11-23-12-14-24(15-13-23)18-9-10-21-19(16-18)20(25)22(2)17-7-5-4-6-8-17/h9-10,16-17H,3-8,11-15H2,1-2H3
• InChIKey: UBPXVCAZWWMMDH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclohexyl-N-methyl-4-(4-propylpiperazin-1-yl)pyridine-2-carboxamide
• IUPAC传统名: N-cyclohexyl-N-methyl-4-(4-propylpiperazin-1-yl)pyridine-2-carboxamide
• 别名: N-cyclohexyl-N-methyl-4-(4-propyl-1-piperazinyl)-2-pyridinecarboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.5142263
• LogD (pH = 7.4): 2.3032093
• Log P: 3.0731804
• 摩尔折射率: 103.1664 cm^3
• 极化性: 39.253796 Å^3
• 极化表面积: 39.68 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.86
• LOG S: -4.15
• 极化表面积: 39.68 Å^2
• 可自由旋转的化学键: 5