N-({1-[(2-cyanophenyl)methyl]piperidin-3-yl}methyl)but-3-enamide

• ChemBase编号: 436970
• 分子式: C18H23N3O
• 平均质量: 297.39472
• 单一同位素质量: 297.18411237
• SMILES: N1(Cc2c(C#N)cccc2)CC(CNC(=O)CC=C)CCC1
• Canonical SMILES: C=CCC(=O)NCC1CCCN(C1)Cc1ccccc1C#N
• InChI: InChI=1S/C18H23N3O/c1-2-6-18(22)20-12-15-7-5-10-21(13-15)14-17-9-4-3-8-16(17)11-19/h2-4,8-9,15H,1,5-7,10,12-14H2,(H,20,22)
• InChIKey: FEHQJWWBZMWXTC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({1-[(2-cyanophenyl)methyl]piperidin-3-yl}methyl)but-3-enamide
• IUPAC传统名: N-({1-[(2-cyanophenyl)methyl]piperidin-3-yl}methyl)but-3-enamide
• 别名: N-{[1-(2-cyanobenzyl)piperidin-3-yl]methyl}but-3-enamide

理论计算性质

JChem

• Acid pKa: 14.910486
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.029410288
• LogD (pH = 7.4): 1.7135159
• Log P: 2.1440372
• 摩尔折射率: 89.1391 cm^3
• 极化性: 34.184986 Å^3
• 极化表面积: 56.13 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: 3
• 质子供体: 1
• Log P: 1.47
• LOG S: -2.89
• 极化表面积: 56.13 Å^2
• 可自由旋转的化学键: 6