N-(3-cyano-4-ethoxyphenyl)-3-(pyridin-3-ylmethoxy)piperidine-1-carboxamide

• ChemBase编号: 383636
• 分子式: C21H24N4O3
• 平均质量: 380.44026
• 单一同位素质量: 380.18484065
• SMILES: C(=O)(N1CC(OCc2cnccc2)CCC1)Nc1cc(C#N)c(cc1)OCC
• Canonical SMILES: CCOc1ccc(cc1C#N)NC(=O)N1CCCC(C1)OCc1cccnc1
• InChI: InChI=1S/C21H24N4O3/c1-2-27-20-8-7-18(11-17(20)12-22)24-21(26)25-10-4-6-19(14-25)28-15-16-5-3-9-23-13-16/h3,5,7-9,11,13,19H,2,4,6,10,14-15H2,1H3,(H,24,26)
• InChIKey: IMKMKHPLLDKNAP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3-cyano-4-ethoxyphenyl)-3-(pyridin-3-ylmethoxy)piperidine-1-carboxamide
• IUPAC传统名: N-(3-cyano-4-ethoxyphenyl)-3-(pyridin-3-ylmethoxy)piperidine-1-carboxamide
• 别名: N-(3-cyano-4-ethoxyphenyl)-3-(pyridin-3-ylmethoxy)piperidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 13.632938
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.245237
• LogD (pH = 7.4): 2.3045597
• Log P: 2.3053854
• 摩尔折射率: 107.0349 cm^3
• 极化性: 40.405296 Å^3
• 极化表面积: 87.48 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.36
• LOG S: -2.95
• 极化表面积: 87.48 Å^2
• 可自由旋转的化学键: 6