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

• ChemBase编号: 457341
• 分子式: C21H28N4O2
• 平均质量: 368.47262
• 单一同位素质量: 368.22122616
• SMILES: C(=O)(N1CC(C(=O)N2CCC(C#N)(CC2)c2ccccc2)CCC1)N(C)C
• Canonical SMILES: N#CC1(CCN(CC1)C(=O)C1CCCN(C1)C(=O)N(C)C)c1ccccc1
• InChI: InChI=1S/C21H28N4O2/c1-23(2)20(27)25-12-6-7-17(15-25)19(26)24-13-10-21(16-22,11-14-24)18-8-4-3-5-9-18/h3-5,8-9,17H,6-7,10-15H2,1-2H3
• InChIKey: MDAIOEZDMQKCLC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.2211751
• LogD (pH = 7.4): 1.2211758
• Log P: 1.2211758
• 摩尔折射率: 104.5301 cm^3
• 极化性: 39.8915 Å^3
• 极化表面积: 67.65 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: 0
• Log P: 1.87
• LOG S: -3.75
• 极化表面积: 67.65 Å^2
• 可自由旋转的化学键: 2