4-cyano-4-methyl-N-[2-(2-phenoxyethoxy)phenyl]piperidine-1-carboxamide

• ChemBase编号: 662202
• 分子式: C22H25N3O3
• 平均质量: 379.4522
• 单一同位素质量: 379.18959168
• SMILES: C(=O)(N1CCC(C#N)(CC1)C)Nc1c(OCCOc2ccccc2)cccc1
• Canonical SMILES: N#CC1(C)CCN(CC1)C(=O)Nc1ccccc1OCCOc1ccccc1
• InChI: InChI=1S/C22H25N3O3/c1-22(17-23)11-13-25(14-12-22)21(26)24-19-9-5-6-10-20(19)28-16-15-27-18-7-3-2-4-8-18/h2-10H,11-16H2,1H3,(H,24,26)
• InChIKey: HEAREJWIUDEUNM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-cyano-4-methyl-N-[2-(2-phenoxyethoxy)phenyl]piperidine-1-carboxamide
• IUPAC传统名: 4-cyano-4-methyl-N-[2-(2-phenoxyethoxy)phenyl]piperidine-1-carboxamide
• 别名: 4-cyano-4-methyl-N-[2-(2-phenoxyethoxy)phenyl]piperidine-1-carboxamide

理论计算性质

JChem

• 里宾斯基五规则: true
• Acid pKa: 11.87413
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.4982147
• LogD (pH = 7.4): 3.4982011
• Log P: 3.498215
• 摩尔折射率: 108.2687 cm^3
• 极化性: 41.13915 Å^3
• 极化表面积: 74.59 Å^2
• 可自由旋转的化学键: 6

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.85
• LOG S: -4.67
• 极化表面积: 74.59 Å^2
• 可自由旋转的化学键: 6