N-({1-[2-(4-chlorophenyl)ethyl]piperidin-3-yl}methyl)-3,3,3-trifluoro-N-methylpropanamide

• ChemBase编号: 315433
• 分子式: C18H24ClF3N2O
• 平均质量: 376.8441696
• 单一同位素质量: 376.15292574
• SMILES: C(=O)(CC(F)(F)F)N(CC1CN(CCc2ccc(Cl)cc2)CCC1)C
• Canonical SMILES: Clc1ccc(cc1)CCN1CCCC(C1)CN(C(=O)CC(F)(F)F)C
• InChI: InChI=1S/C18H24ClF3N2O/c1-23(17(25)11-18(20,21)22)12-15-3-2-9-24(13-15)10-8-14-4-6-16(19)7-5-14/h4-7,15H,2-3,8-13H2,1H3
• InChIKey: SCMZPTTVUYTNDM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({1-[2-(4-chlorophenyl)ethyl]piperidin-3-yl}methyl)-3,3,3-trifluoro-N-methylpropanamide
• IUPAC传统名: N-({1-[2-(4-chlorophenyl)ethyl]piperidin-3-yl}methyl)-3,3,3-trifluoro-N-methylpropanamide
• 别名: N-({1-[2-(4-chlorophenyl)ethyl]-3-piperidinyl}methyl)-3,3,3-trifluoro-N-methylpropanamide

理论计算性质

JChem

• Acid pKa: 10.891238
• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 0.37809125
• LogD (pH = 7.4): 1.91949
• Log P: 3.522616
• 摩尔折射率: 94.1614 cm^3
• 极化性: 35.464794 Å^3
• 极化表面积: 23.55 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: 2
• 质子供体: 0
• Log P: 3.8
• LOG S: -4.21
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 6