3-[1-(6-cyanopyridin-2-yl)piperidin-4-yl]-N-(3-methoxyphenyl)propanamide

• ChemBase编号: 322389
• 分子式: C21H24N4O2
• 平均质量: 364.44086
• 单一同位素质量: 364.18992603
• SMILES: N1(c2nc(C#N)ccc2)CCC(CC1)CCC(=O)Nc1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)NC(=O)CCC1CCN(CC1)c1cccc(n1)C#N
• InChI: InChI=1S/C21H24N4O2/c1-27-19-6-2-4-17(14-19)24-21(26)9-8-16-10-12-25(13-11-16)20-7-3-5-18(15-22)23-20/h2-7,14,16H,8-13H2,1H3,(H,24,26)
• InChIKey: NGPDZMYOAJFKDL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[1-(6-cyanopyridin-2-yl)piperidin-4-yl]-N-(3-methoxyphenyl)propanamide
• IUPAC传统名: 3-[1-(6-cyanopyridin-2-yl)piperidin-4-yl]-N-(3-methoxyphenyl)propanamide
• 别名: 3-[1-(6-cyanopyridin-2-yl)piperidin-4-yl]-N-(3-methoxyphenyl)propanamide

理论计算性质

JChem

• Acid pKa: 13.785154
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.682624
• LogD (pH = 7.4): 3.6829286
• Log P: 3.6829326
• 摩尔折射率: 106.2913 cm^3
• 极化性: 39.719246 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: 2.86
• LOG S: -4.57
• 极化表面积: 78.25 Å^2
• 可自由旋转的化学键: 6