N-(2-methoxy-5-methylphenyl)-2-[2-(4-methylpiperazin-1-yl)ethyl]piperidine-1-carboxamide

• ChemBase编号: 750295
• 分子式: C21H34N4O2
• 平均质量: 374.52026
• 单一同位素质量: 374.26817635
• SMILES: C(=O)(N1C(CCN2CCN(CC2)C)CCCC1)Nc1c(ccc(c1)C)OC
• Canonical SMILES: COc1ccc(cc1NC(=O)N1CCCCC1CCN1CCN(CC1)C)C
• InChI: InChI=1S/C21H34N4O2/c1-17-7-8-20(27-3)19(16-17)22-21(26)25-10-5-4-6-18(25)9-11-24-14-12-23(2)13-15-24/h7-8,16,18H,4-6,9-15H2,1-3H3,(H,22,26)
• InChIKey: OZVACUPBHDBRQN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-methoxy-5-methylphenyl)-2-[2-(4-methylpiperazin-1-yl)ethyl]piperidine-1-carboxamide
• IUPAC传统名: N-(2-methoxy-5-methylphenyl)-2-[2-(4-methylpiperazin-1-yl)ethyl]piperidine-1-carboxamide
• 别名: N-(2-methoxy-5-methylphenyl)-2-[2-(4-methylpiperazin-1-yl)ethyl]piperidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 11.872692
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.39835685
• LogD (pH = 7.4): 1.3456243
• Log P: 2.51637
• 摩尔折射率: 111.6423 cm^3
• 极化性: 42.478848 Å^3
• 极化表面积: 48.05 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.69
• LOG S: -3.37
• 极化表面积: 48.05 Å^2
• 可自由旋转的化学键: 5