6-(4-cyanopiperidin-1-yl)-N-[3-(4-methoxyphenyl)propyl]pyridine-3-carboxamide

• ChemBase编号: 332716
• 分子式: C22H26N4O2
• 平均质量: 378.46744
• 单一同位素质量: 378.20557609
• SMILES: N1(c2ncc(C(=O)NCCCc3ccc(cc3)OC)cc2)CCC(C#N)CC1
• Canonical SMILES: N#CC1CCN(CC1)c1ccc(cn1)C(=O)NCCCc1ccc(cc1)OC
• InChI: InChI=1S/C22H26N4O2/c1-28-20-7-4-17(5-8-20)3-2-12-24-22(27)19-6-9-21(25-16-19)26-13-10-18(15-23)11-14-26/h4-9,16,18H,2-3,10-14H2,1H3,(H,24,27)
• InChIKey: IEBYIQKYKPAWPP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(4-cyanopiperidin-1-yl)-N-[3-(4-methoxyphenyl)propyl]pyridine-3-carboxamide
• IUPAC传统名: 6-(4-cyanopiperidin-1-yl)-N-[3-(4-methoxyphenyl)propyl]pyridine-3-carboxamide
• 别名: 6-(4-cyanopiperidin-1-yl)-N-[3-(4-methoxyphenyl)propyl]nicotinamide

理论计算性质

JChem

• Acid pKa: 14.615951
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.8739533
• LogD (pH = 7.4): 2.962223
• Log P: 2.9634824
• 摩尔折射率: 110.4113 cm^3
• 极化性: 41.20092 Å^3
• 极化表面积: 78.25 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.79
• LOG S: -4.61
• 极化表面积: 78.25 Å^2
• 可自由旋转的化学键: 7