N-(2-methoxy-6-methylphenyl)-4-[2-(morpholin-4-yl)ethyl]piperazine-1-carboxamide

• ChemBase编号: 501600
• 分子式: C19H30N4O3
• 平均质量: 362.4665
• 单一同位素质量: 362.23179084
• SMILES: C(=O)(Nc1c(OC)cccc1C)N1CCN(CC1)CCN1CCOCC1
• Canonical SMILES: COc1cccc(c1NC(=O)N1CCN(CC1)CCN1CCOCC1)C
• InChI: InChI=1S/C19H30N4O3/c1-16-4-3-5-17(25-2)18(16)20-19(24)23-10-8-21(9-11-23)6-7-22-12-14-26-15-13-22/h3-5H,6-15H2,1-2H3,(H,20,24)
• InChIKey: HFBCYUBSZKYBMS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-methoxy-6-methylphenyl)-4-[2-(morpholin-4-yl)ethyl]piperazine-1-carboxamide
• IUPAC传统名: N-(2-methoxy-6-methylphenyl)-4-[2-(morpholin-4-yl)ethyl]piperazine-1-carboxamide
• 别名: N-(2-methoxy-6-methylphenyl)-4-(2-morpholin-4-ylethyl)piperazine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 11.976994
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.63667613
• LogD (pH = 7.4): 0.9922991
• Log P: 1.3277766
• 摩尔折射率: 104.0392 cm^3
• 极化性: 39.49493 Å^3
• 极化表面积: 57.28 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: 5
• 质子供体: 1
• Log P: 0.92
• LOG S: -2.63
• 极化表面积: 57.28 Å^2
• 可自由旋转的化学键: 5