N-benzyl-3-[1-(4-cyanopyridin-2-yl)piperidin-4-yl]-N-methylpropanamide

• ChemBase编号: 790161
• 分子式: C22H26N4O
• 平均质量: 362.46804
• 单一同位素质量: 362.21066147
• SMILES: N1(c2nccc(C#N)c2)CCC(CCC(=O)N(Cc2ccccc2)C)CC1
• Canonical SMILES: N#Cc1ccnc(c1)N1CCC(CC1)CCC(=O)N(Cc1ccccc1)C
• InChI: InChI=1S/C22H26N4O/c1-25(17-19-5-3-2-4-6-19)22(27)8-7-18-10-13-26(14-11-18)21-15-20(16-23)9-12-24-21/h2-6,9,12,15,18H,7-8,10-11,13-14,17H2,1H3
• InChIKey: HMTREEHLPNBLSN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 摩尔折射率: 108.151 cm^3
• 极化性: 40.89083 Å^3
• 极化表面积: 60.23 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.385141
• LogD (pH = 7.4): 3.3853319
• Log P: 3.3853345

Provided by Chembridge

• 极化表面积: 60.23 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 3
• 质子供体: 0
• Log P: 2.53
• LOG S: -4.27