N-ethyl-6-{4-[1-(2-methylpropyl)piperidin-4-yl]piperazin-1-yl}pyridine-3-carboxamide

• ChemBase编号: 490303
• 分子式: C21H35N5O
• 平均质量: 373.5355
• 单一同位素质量: 373.28416077
• SMILES: N1(c2ncc(C(=O)NCC)cc2)CCN(C2CCN(CC2)CC(C)C)CC1
• Canonical SMILES: CCNC(=O)c1ccc(nc1)N1CCN(CC1)C1CCN(CC1)CC(C)C
• InChI: InChI=1S/C21H35N5O/c1-4-22-21(27)18-5-6-20(23-15-18)26-13-11-25(12-14-26)19-7-9-24(10-8-19)16-17(2)3/h5-6,15,17,19H,4,7-14,16H2,1-3H3,(H,22,27)
• InChIKey: UVMSSUWACXAXNS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-6-{4-[1-(2-methylpropyl)piperidin-4-yl]piperazin-1-yl}pyridine-3-carboxamide
• IUPAC传统名: N-ethyl-6-{4-[1-(2-methylpropyl)piperidin-4-yl]piperazin-1-yl}pyridine-3-carboxamide
• 别名: N-ethyl-6-[4-(1-isobutylpiperidin-4-yl)piperazin-1-yl]nicotinamide

理论计算性质

JChem

• Acid pKa: 14.615178
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.4749062
• LogD (pH = 7.4): -0.5608688
• Log P: 2.007428
• 摩尔折射率: 112.6123 cm^3
• 极化性: 42.621555 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: 4
• 质子供体: 1
• Log P: 1.66
• LOG S: -3.34
• 极化表面积: 51.71 Å^2
• 可自由旋转的化学键: 6