N-(5-chloro-2-methoxyphenyl)-3-[1-(4-cyanopyridin-2-yl)piperidin-3-yl]propanamide

• ChemBase编号: 862245
• 分子式: C21H23ClN4O2
• 平均质量: 398.88592
• 单一同位素质量: 398.15095368
• SMILES: N1(c2nccc(C#N)c2)CC(CCC(=O)Nc2cc(ccc2OC)Cl)CCC1
• Canonical SMILES: COc1ccc(cc1NC(=O)CCC1CCCN(C1)c1nccc(c1)C#N)Cl
• InChI: InChI=1S/C21H23ClN4O2/c1-28-19-6-5-17(22)12-18(19)25-21(27)7-4-15-3-2-10-26(14-15)20-11-16(13-23)8-9-24-20/h5-6,8-9,11-12,15H,2-4,7,10,14H2,1H3,(H,25,27)
• InChIKey: QACHFTSFBWVBTM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(5-chloro-2-methoxyphenyl)-3-[1-(4-cyanopyridin-2-yl)piperidin-3-yl]propanamide
• IUPAC传统名: N-(5-chloro-2-methoxyphenyl)-3-[1-(4-cyanopyridin-2-yl)piperidin-3-yl]propanamide
• 别名: N-(5-chloro-2-methoxyphenyl)-3-[1-(4-cyanopyridin-2-yl)piperidin-3-yl]propanamide

理论计算性质

JChem

• Acid pKa: 12.302462
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.9788885
• LogD (pH = 7.4): 3.9790733
• Log P: 3.979081
• 摩尔折射率: 111.3911 cm^3
• 极化性: 41.5908 Å^3
• 极化表面积: 78.25 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: 4
• 质子供体: 1
• Log P: 3.4
• LOG S: -5.28
• 极化表面积: 78.25 Å^2
• 可自由旋转的化学键: 6