3-[4-(3-hydroxyphenyl)piperidine-1-carbonyl]-N,N-dimethylpiperidine-1-carboxamide

• ChemBase编号: 727793
• 分子式: C20H29N3O3
• 平均质量: 359.46256
• 单一同位素质量: 359.2208918
• SMILES: C(=O)(N1CC(C(=O)N2CCC(c3cc(O)ccc3)CC2)CCC1)N(C)C
• Canonical SMILES: Oc1cccc(c1)C1CCN(CC1)C(=O)C1CCCN(C1)C(=O)N(C)C
• InChI: InChI=1S/C20H29N3O3/c1-21(2)20(26)23-10-4-6-17(14-23)19(25)22-11-8-15(9-12-22)16-5-3-7-18(24)13-16/h3,5,7,13,15,17,24H,4,6,8-12,14H2,1-2H3
• InChIKey: YZIFEYKRHPGZEQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[4-(3-hydroxyphenyl)piperidine-1-carbonyl]-N,N-dimethylpiperidine-1-carboxamide
• IUPAC传统名: 3-[4-(3-hydroxyphenyl)piperidine-1-carbonyl]-N,N-dimethylpiperidine-1-carboxamide
• 别名: 3-{[4-(3-hydroxyphenyl)-1-piperidinyl]carbonyl}-N,N-dimethyl-1-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 9.454668
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.3678732
• LogD (pH = 7.4): 1.3641318
• Log P: 1.367922
• 摩尔折射率: 101.3394 cm^3
• 极化性: 38.81721 Å^3
• 极化表面积: 64.09 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.05
• LOG S: -2.99
• 极化表面积: 64.09 Å^2
• 可自由旋转的化学键: 2