3-(2-hydroxyethyl)-N-[4-methyl-3-(propan-2-yl)phenyl]-4-(2-methylpropyl)piperazine-1-carboxamide

• ChemBase编号: 767269
• 分子式: C21H35N3O2
• 平均质量: 361.5215
• 单一同位素质量: 361.27292738
• SMILES: C(=O)(N1CC(N(CC1)CC(C)C)CCO)Nc1cc(c(cc1)C)C(C)C
• Canonical SMILES: OCCC1CN(CCN1CC(C)C)C(=O)Nc1ccc(c(c1)C(C)C)C
• InChI: InChI=1S/C21H35N3O2/c1-15(2)13-23-9-10-24(14-19(23)8-11-25)21(26)22-18-7-6-17(5)20(12-18)16(3)4/h6-7,12,15-16,19,25H,8-11,13-14H2,1-5H3,(H,22,26)
• InChIKey: DOLWBWVHLMPNGN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-hydroxyethyl)-N-[4-methyl-3-(propan-2-yl)phenyl]-4-(2-methylpropyl)piperazine-1-carboxamide
• IUPAC传统名: 3-(2-hydroxyethyl)-N-(3-isopropyl-4-methylphenyl)-4-(2-methylpropyl)piperazine-1-carboxamide
• 别名: 3-(2-hydroxyethyl)-4-isobutyl-N-(3-isopropyl-4-methylphenyl)piperazine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 13.763109
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.1153374
• LogD (pH = 7.4): 2.8818362
• Log P: 3.604241
• 摩尔折射率: 109.2453 cm^3
• 极化性: 41.5457 Å^3
• 极化表面积: 55.81 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: 2
• Log P: 3.49
• LOG S: -4.82
• 极化表面积: 55.81 Å^2
• 可自由旋转的化学键: 6