2-[2-(3-hydroxyphenyl)ethyl]-N,N-dimethylpiperidine-1-carboxamide

• ChemBase编号: 514431
• 分子式: C16H24N2O2
• 平均质量: 276.37396
• 单一同位素质量: 276.18377802
• SMILES: C(=O)(N1C(CCc2cc(O)ccc2)CCCC1)N(C)C
• Canonical SMILES: Oc1cccc(c1)CCC1CCCCN1C(=O)N(C)C
• InChI: InChI=1S/C16H24N2O2/c1-17(2)16(20)18-11-4-3-7-14(18)10-9-13-6-5-8-15(19)12-13/h5-6,8,12,14,19H,3-4,7,9-11H2,1-2H3
• InChIKey: RUIJFRDGWNXHDU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[2-(3-hydroxyphenyl)ethyl]-N,N-dimethylpiperidine-1-carboxamide
• IUPAC传统名: 2-[2-(3-hydroxyphenyl)ethyl]-N,N-dimethylpiperidine-1-carboxamide
• 别名: 2-[2-(3-hydroxyphenyl)ethyl]-N,N-dimethyl-1-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 9.465649
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.5950942
• LogD (pH = 7.4): 2.5914454
• Log P: 2.5951412
• 摩尔折射率: 80.4911 cm^3
• 极化性: 30.96028 Å^3
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 2.97
• LOG S: -3.17
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 3