N-[(2-chlorophenyl)methyl]-3-[1-(4,4,4-trifluorobutyl)piperidin-3-yl]propanamide

• ChemBase编号: 858445
• 分子式: C19H26ClF3N2O
• 平均质量: 390.8707496
• 单一同位素质量: 390.1685758
• SMILES: C(F)(F)(F)CCCN1CC(CCC(=O)NCc2c(Cl)cccc2)CCC1
• Canonical SMILES: O=C(NCc1ccccc1Cl)CCC1CCCN(C1)CCCC(F)(F)F
• InChI: InChI=1S/C19H26ClF3N2O/c20-17-7-2-1-6-16(17)13-24-18(26)9-8-15-5-3-11-25(14-15)12-4-10-19(21,22)23/h1-2,6-7,15H,3-5,8-14H2,(H,24,26)
• InChIKey: IOVXAIAEROZHIO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2-chlorophenyl)methyl]-3-[1-(4,4,4-trifluorobutyl)piperidin-3-yl]propanamide
• IUPAC传统名: N-[(2-chlorophenyl)methyl]-3-[1-(4,4,4-trifluorobutyl)piperidin-3-yl]propanamide
• 别名: N-(2-chlorobenzyl)-3-[1-(4,4,4-trifluorobutyl)-3-piperidinyl]propanamide

理论计算性质

JChem

• Acid pKa: 14.372086
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.1360321
• LogD (pH = 7.4): 2.8055074
• Log P: 4.233716
• 摩尔折射率: 98.2623 cm^3
• 极化性: 37.36266 Å^3
• 极化表面积: 32.34 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 3.87
• LOG S: -5.04
• 极化表面积: 32.34 Å^2
• 可自由旋转的化学键: 5