3-(4-methoxy-4-phenylpiperidine-1-carbonyl)-N,N-dimethylpiperidine-1-carboxamide

• ChemBase编号: 471269
• 分子式: C21H31N3O3
• 平均质量: 373.48914
• 单一同位素质量: 373.23654187
• SMILES: C(=O)(N1CC(C(=O)N2CCC(CC2)(c2ccccc2)OC)CCC1)N(C)C
• Canonical SMILES: COC1(CCN(CC1)C(=O)C1CCCN(C1)C(=O)N(C)C)c1ccccc1
• InChI: InChI=1S/C21H31N3O3/c1-22(2)20(26)24-13-7-8-17(16-24)19(25)23-14-11-21(27-3,12-15-23)18-9-5-4-6-10-18/h4-6,9-10,17H,7-8,11-16H2,1-3H3
• InChIKey: RJWXOIQYCWAJHO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(4-methoxy-4-phenylpiperidine-1-carbonyl)-N,N-dimethylpiperidine-1-carboxamide
• IUPAC传统名: 3-(4-methoxy-4-phenylpiperidine-1-carbonyl)-N,N-dimethylpiperidine-1-carboxamide
• 别名: 3-[(4-methoxy-4-phenyl-1-piperidinyl)carbonyl]-N,N-dimethyl-1-piperidinecarboxamide

理论计算性质

JChem

• LogD (pH = 5.5): 1.0097252
• LogD (pH = 7.4): 1.0097259
• Log P: 1.0097259
• 摩尔折射率: 105.5506 cm^3
• 极化性: 40.73919 Å^3
• 极化表面积: 53.09 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• 质子受体: 3
• 质子供体: 0

Provided by Chembridge

• Log P: 2.24
• LOG S: -3.84
• 极化表面积: 53.09 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 3
• 质子供体: 0