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

• ChemBase编号: 693483
• 分子式: C21H34N4O2
• 平均质量: 374.52026
• 单一同位素质量: 374.26817635
• SMILES: C(=O)(N1CCC(C(N2CCN(CC2)C)C)CC1)Nc1cc(ccc1C)OC
• Canonical SMILES: COc1ccc(c(c1)NC(=O)N1CCC(CC1)C(N1CCN(CC1)C)C)C
• InChI: InChI=1S/C21H34N4O2/c1-16-5-6-19(27-4)15-20(16)22-21(26)25-9-7-18(8-10-25)17(2)24-13-11-23(3)12-14-24/h5-6,15,17-18H,7-14H2,1-4H3,(H,22,26)
• InChIKey: NSKCIRSSVDDPMW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.134659
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.90301484
• LogD (pH = 7.4): 0.51140666
• Log P: 2.4316144
• 摩尔折射率: 111.6335 cm^3
• 极化性: 42.478027 Å^3
• 极化表面积: 48.05 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: 4
• 质子供体: 1
• Log P: 2.07
• LOG S: -3.7
• 极化表面积: 48.05 Å^2
• 可自由旋转的化学键: 4