4-{[4-(3-hydroxy-3-methylbutyl)phenyl]methyl}piperazine-1-carboxamide

• ChemBase编号: 584710
• 分子式: C17H27N3O2
• 平均质量: 305.41518
• 单一同位素质量: 305.21032712
• SMILES: C(=O)(N1CCN(Cc2ccc(CCC(O)(C)C)cc2)CC1)N
• Canonical SMILES: NC(=O)N1CCN(CC1)Cc1ccc(cc1)CCC(O)(C)C
• InChI: InChI=1S/C17H27N3O2/c1-17(2,22)8-7-14-3-5-15(6-4-14)13-19-9-11-20(12-10-19)16(18)21/h3-6,22H,7-13H2,1-2H3,(H2,18,21)
• InChIKey: HTXOYAZBQCNADM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[4-(3-hydroxy-3-methylbutyl)phenyl]methyl}piperazine-1-carboxamide
• IUPAC传统名: 4-{[4-(3-hydroxy-3-methylbutyl)phenyl]methyl}piperazine-1-carboxamide
• 别名: 4-[4-(3-hydroxy-3-methylbutyl)benzyl]-1-piperazinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.30109
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.29414782
• LogD (pH = 7.4): 1.1393615
• Log P: 1.3181428
• 摩尔折射率: 88.8276 cm^3
• 极化性: 34.264412 Å^3
• 极化表面积: 69.8 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: 3
• 质子供体: 2
• Log P: 0.27
• LOG S: -2.97
• 极化表面积: 69.8 Å^2
• 可自由旋转的化学键: 5