3-(2-hydroxyethyl)-N-(5-methoxy-2-methylphenyl)-4-(2-methylpropyl)piperazine-1-carboxamide

• ChemBase编号: 750276
• 分子式: C19H31N3O3
• 平均质量: 349.46774
• 单一同位素质量: 349.23654187
• SMILES: C(=O)(N1CC(N(CC1)CC(C)C)CCO)Nc1cc(ccc1C)OC
• Canonical SMILES: OCCC1CN(CCN1CC(C)C)C(=O)Nc1cc(OC)ccc1C
• InChI: InChI=1S/C19H31N3O3/c1-14(2)12-21-8-9-22(13-16(21)7-10-23)19(24)20-18-11-17(25-4)6-5-15(18)3/h5-6,11,14,16,23H,7-10,12-13H2,1-4H3,(H,20,24)
• InChIKey: OCAQEBFIDCRUSZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-hydroxyethyl)-N-(5-methoxy-2-methylphenyl)-4-(2-methylpropyl)piperazine-1-carboxamide
• IUPAC传统名: 3-(2-hydroxyethyl)-N-(5-methoxy-2-methylphenyl)-4-(2-methylpropyl)piperazine-1-carboxamide
• 别名: 3-(2-hydroxyethyl)-4-isobutyl-N-(5-methoxy-2-methylphenyl)piperazine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 13.117826
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.2747657
• LogD (pH = 7.4): 1.4904127
• Log P: 2.2015605
• 摩尔折射率: 101.5177 cm^3
• 极化性: 38.618015 Å^3
• 极化表面积: 65.04 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: 4
• 质子供体: 2
• Log P: 2.57
• LOG S: -3.94
• 极化表面积: 65.04 Å^2
• 可自由旋转的化学键: 6