N-{[2-(4-acetylpiperazin-1-yl)pyridin-3-yl]methyl}naphthalene-2-carboxamide

• ChemBase编号: 365937
• 分子式: C23H24N4O2
• 平均质量: 388.46226
• 单一同位素质量: 388.18992603
• SMILES: c1(N2CCN(C(=O)C)CC2)c(CNC(=O)c2cc3c(cc2)cccc3)cccn1
• Canonical SMILES: CC(=O)N1CCN(CC1)c1ncccc1CNC(=O)c1ccc2c(c1)cccc2
• InChI: InChI=1S/C23H24N4O2/c1-17(28)26-11-13-27(14-12-26)22-21(7-4-10-24-22)16-25-23(29)20-9-8-18-5-2-3-6-19(18)15-20/h2-10,15H,11-14,16H2,1H3,(H,25,29)
• InChIKey: HDJIAONADLHNBL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[2-(4-acetylpiperazin-1-yl)pyridin-3-yl]methyl}naphthalene-2-carboxamide
• IUPAC传统名: N-{[2-(4-acetylpiperazin-1-yl)pyridin-3-yl]methyl}naphthalene-2-carboxamide
• 别名: N-{[2-(4-acetyl-1-piperazinyl)-3-pyridinyl]methyl}-2-naphthamide

理论计算性质

JChem

• Acid pKa: 14.9489155
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.6406177
• LogD (pH = 7.4): 2.2973406
• Log P: 2.320355
• 摩尔折射率: 114.0024 cm^3
• 极化性: 43.872375 Å^3
• 极化表面积: 65.54 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.04
• LOG S: -4.6
• 极化表面积: 65.54 Å^2
• 可自由旋转的化学键: 4