1-{[4-(3-hydroxy-3-methylbutyl)phenyl]methyl}piperidine-2-carboxamide

• ChemBase编号: 563886
• 分子式: C18H28N2O2
• 平均质量: 304.42712
• 单一同位素质量: 304.21507815
• SMILES: N1(C(C(=O)N)CCCC1)Cc1ccc(CCC(O)(C)C)cc1
• Canonical SMILES: NC(=O)C1CCCCN1Cc1ccc(cc1)CCC(O)(C)C
• InChI: InChI=1S/C18H28N2O2/c1-18(2,22)11-10-14-6-8-15(9-7-14)13-20-12-4-3-5-16(20)17(19)21/h6-9,16,22H,3-5,10-13H2,1-2H3,(H2,19,21)
• InChIKey: UTOALLXIOXTJKY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[4-(3-hydroxy-3-methylbutyl)phenyl]methyl}piperidine-2-carboxamide
• IUPAC传统名: 1-{[4-(3-hydroxy-3-methylbutyl)phenyl]methyl}piperidine-2-carboxamide
• 别名: 1-[4-(3-hydroxy-3-methylbutyl)benzyl]-2-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.330719
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.052383788
• LogD (pH = 7.4): 1.7787483
• Log P: 2.3110375
• 摩尔折射率: 89.6237 cm^3
• 极化性: 34.973152 Å^3
• 极化表面积: 66.56 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: 1.32
• LOG S: -2.55
• 极化表面积: 66.56 Å^2
• 可自由旋转的化学键: 6