6-(4-ethylpiperazin-1-yl)-N-[2-(1-methylpiperidin-2-yl)ethyl]pyridine-3-carboxamide

• ChemBase编号: 663385
• 分子式: C20H33N5O
• 平均质量: 359.50892
• 单一同位素质量: 359.2685107
• SMILES: N1(c2ncc(C(=O)NCCC3N(C)CCCC3)cc2)CCN(CC1)CC
• Canonical SMILES: CCN1CCN(CC1)c1ccc(cn1)C(=O)NCCC1CCCCN1C
• InChI: InChI=1S/C20H33N5O/c1-3-24-12-14-25(15-13-24)19-8-7-17(16-22-19)20(26)21-10-9-18-6-4-5-11-23(18)2/h7-8,16,18H,3-6,9-15H2,1-2H3,(H,21,26)
• InChIKey: PWLROQKKHDFMGU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(4-ethylpiperazin-1-yl)-N-[2-(1-methylpiperidin-2-yl)ethyl]pyridine-3-carboxamide
• IUPAC传统名: 6-(4-ethylpiperazin-1-yl)-N-[2-(1-methylpiperidin-2-yl)ethyl]pyridine-3-carboxamide
• 别名: 6-(4-ethyl-1-piperazinyl)-N-[2-(1-methyl-2-piperidinyl)ethyl]nicotinamide

理论计算性质

JChem

• Acid pKa: 14.610553
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.7268658
• LogD (pH = 7.4): -0.5316032
• Log P: 1.7250562
• 摩尔折射率: 108.1137 cm^3
• 极化性: 40.779076 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: 2.23
• LOG S: -3.04
• 极化表面积: 51.71 Å^2
• 可自由旋转的化学键: 5