N-(3-cyano-4-methoxyphenyl)-4-(pyridin-4-yl)piperidine-1-carboxamide

• ChemBase编号: 790522
• 分子式: C19H20N4O2
• 平均质量: 336.3877
• 单一同位素质量: 336.1586259
• SMILES: C(=O)(N1CCC(CC1)c1ccncc1)Nc1cc(C#N)c(cc1)OC
• Canonical SMILES: N#Cc1cc(ccc1OC)NC(=O)N1CCC(CC1)c1ccncc1
• InChI: InChI=1S/C19H20N4O2/c1-25-18-3-2-17(12-16(18)13-20)22-19(24)23-10-6-15(7-11-23)14-4-8-21-9-5-14/h2-5,8-9,12,15H,6-7,10-11H2,1H3,(H,22,24)
• InChIKey: KRYIUHDLLWPMFT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3-cyano-4-methoxyphenyl)-4-(pyridin-4-yl)piperidine-1-carboxamide
• IUPAC传统名: N-(3-cyano-4-methoxyphenyl)-4-(pyridin-4-yl)piperidine-1-carboxamide
• 别名: N-(3-cyano-4-methoxyphenyl)-4-pyridin-4-ylpiperidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 13.657216
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.961563
• LogD (pH = 7.4): 2.0749884
• Log P: 2.0767045
• 摩尔折射率: 96.2046 cm^3
• 极化性: 36.02575 Å^3
• 极化表面积: 78.25 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.21
• LOG S: -2.5
• 极化表面积: 78.25 Å^2
• 可自由旋转的化学键: 3