2-(1-ethylpiperidin-4-yl)-N-{[2-(4-methylpiperazin-1-yl)pyridin-3-yl]methyl}acetamide

• ChemBase编号: 467331
• 分子式: C20H33N5O
• 平均质量: 359.50892
• 单一同位素质量: 359.2685107
• SMILES: c1(N2CCN(CC2)C)c(CNC(=O)CC2CCN(CC2)CC)cccn1
• Canonical SMILES: CCN1CCC(CC1)CC(=O)NCc1cccnc1N1CCN(CC1)C
• InChI: InChI=1S/C20H33N5O/c1-3-24-9-6-17(7-10-24)15-19(26)22-16-18-5-4-8-21-20(18)25-13-11-23(2)12-14-25/h4-5,8,17H,3,6-7,9-16H2,1-2H3,(H,22,26)
• InChIKey: AHYYQAABDFYDHB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1-ethylpiperidin-4-yl)-N-{[2-(4-methylpiperazin-1-yl)pyridin-3-yl]methyl}acetamide
• IUPAC传统名: 2-(1-ethylpiperidin-4-yl)-N-{[2-(4-methylpiperazin-1-yl)pyridin-3-yl]methyl}acetamide
• 别名: 2-(1-ethyl-4-piperidinyl)-N-{[2-(4-methyl-1-piperazinyl)-3-pyridinyl]methyl}acetamide

理论计算性质

JChem

• Acid pKa: 15.754601
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.938046
• LogD (pH = 7.4): -0.6814682
• Log P: 1.2818446
• 摩尔折射率: 107.6605 cm^3
• 极化性: 40.99367 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: 0.42
• LOG S: -2.07
• 极化表面积: 51.71 Å^2
• 可自由旋转的化学键: 5