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

• ChemBase编号: 747074
• 分子式: C22H30N4O
• 平均质量: 366.4998
• 单一同位素质量: 366.2419616
• SMILES: c1(N2CCN(CC2)C)c(CNC(=O)Cc2ccc(cc2)C(C)C)cccn1
• Canonical SMILES: CN1CCN(CC1)c1ncccc1CNC(=O)Cc1ccc(cc1)C(C)C
• InChI: InChI=1S/C22H30N4O/c1-17(2)19-8-6-18(7-9-19)15-21(27)24-16-20-5-4-10-23-22(20)26-13-11-25(3)12-14-26/h4-10,17H,11-16H2,1-3H3,(H,24,27)
• InChIKey: VVAFFMBXCULEPE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[2-(4-methylpiperazin-1-yl)pyridin-3-yl]methyl}-2-[4-(propan-2-yl)phenyl]acetamide
• IUPAC传统名: 2-(4-isopropylphenyl)-N-{[2-(4-methylpiperazin-1-yl)pyridin-3-yl]methyl}acetamide
• 别名: 2-(4-isopropylphenyl)-N-{[2-(4-methylpiperazin-1-yl)pyridin-3-yl]methyl}acetamide

理论计算性质

JChem

• Acid pKa: 15.6464405
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.3336757
• LogD (pH = 7.4): 3.019998
• Log P: 3.3291583
• 摩尔折射率: 111.5232 cm^3
• 极化性: 42.353798 Å^3
• 极化表面积: 48.47 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: 2.37
• LOG S: -3.9
• 极化表面积: 48.47 Å^2
• 可自由旋转的化学键: 6