3-{1-[(2-cyanophenyl)methyl]piperidin-4-yl}-N-[(4-fluorophenyl)methyl]propanamide

• ChemBase编号: 593273
• 分子式: C23H26FN3O
• 平均质量: 379.4704432
• 单一同位素质量: 379.20599069
• SMILES: N1(Cc2c(C#N)cccc2)CCC(CCC(=O)NCc2ccc(F)cc2)CC1
• Canonical SMILES: N#Cc1ccccc1CN1CCC(CC1)CCC(=O)NCc1ccc(cc1)F
• InChI: InChI=1S/C23H26FN3O/c24-22-8-5-19(6-9-22)16-26-23(28)10-7-18-11-13-27(14-12-18)17-21-4-2-1-3-20(21)15-25/h1-6,8-9,18H,7,10-14,16-17H2,(H,26,28)
• InChIKey: IKSYYPPOBZMOCW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{1-[(2-cyanophenyl)methyl]piperidin-4-yl}-N-[(4-fluorophenyl)methyl]propanamide
• IUPAC传统名: 3-{1-[(2-cyanophenyl)methyl]piperidin-4-yl}-N-[(4-fluorophenyl)methyl]propanamide
• 别名: 3-[1-(2-cyanobenzyl)piperidin-4-yl]-N-(4-fluorobenzyl)propanamide

理论计算性质

JChem

• Acid pKa: 14.591702
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.3005955
• LogD (pH = 7.4): 3.0639496
• Log P: 3.7609282
• 摩尔折射率: 109.4282 cm^3
• 极化性: 41.816906 Å^3
• 极化表面积: 56.13 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: 3
• 质子供体: 1
• Log P: 2.72
• LOG S: -4.55
• 极化表面积: 56.13 Å^2
• 可自由旋转的化学键: 7