N-{3-[(diethylamino)methyl]phenyl}-4-(pyridin-3-yl)piperazine-1-carboxamide

• ChemBase编号: 588186
• 分子式: C21H29N5O
• 平均质量: 367.48786
• 单一同位素质量: 367.23721057
• SMILES: C(=O)(N1CCN(CC1)c1cnccc1)Nc1cc(CN(CC)CC)ccc1
• Canonical SMILES: CCN(Cc1cccc(c1)NC(=O)N1CCN(CC1)c1cccnc1)CC
• InChI: InChI=1S/C21H29N5O/c1-3-24(4-2)17-18-7-5-8-19(15-18)23-21(27)26-13-11-25(12-14-26)20-9-6-10-22-16-20/h5-10,15-16H,3-4,11-14,17H2,1-2H3,(H,23,27)
• InChIKey: LKHJKJBIDNUXLF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.324177
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.9901233
• LogD (pH = 7.4): 0.8836884
• Log P: 2.5003428
• 摩尔折射率: 111.8227 cm^3
• 极化性: 41.70761 Å^3
• 极化表面积: 51.71 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.87
• LOG S: -3.48
• 极化表面积: 51.71 Å^2
• 可自由旋转的化学键: 6