N-{1-[(4-chlorophenyl)methyl]piperidin-3-yl}-2,3,6-trifluorobenzamide

• ChemBase编号: 820632
• 分子式: C19H18ClF3N2O
• 平均质量: 382.8072296
• 单一同位素质量: 382.10597555
• SMILES: C(=O)(c1c(c(ccc1F)F)F)NC1CN(Cc2ccc(Cl)cc2)CCC1
• Canonical SMILES: Clc1ccc(cc1)CN1CCCC(C1)NC(=O)c1c(F)ccc(c1F)F
• InChI: InChI=1S/C19H18ClF3N2O/c20-13-5-3-12(4-6-13)10-25-9-1-2-14(11-25)24-19(26)17-15(21)7-8-16(22)18(17)23/h3-8,14H,1-2,9-11H2,(H,24,26)
• InChIKey: VWZVTWQGAHREKL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1-[(4-chlorophenyl)methyl]piperidin-3-yl}-2,3,6-trifluorobenzamide
• IUPAC传统名: N-{1-[(4-chlorophenyl)methyl]piperidin-3-yl}-2,3,6-trifluorobenzamide
• 别名: N-[1-(4-chlorobenzyl)-3-piperidinyl]-2,3,6-trifluorobenzamide

理论计算性质

JChem

• Acid pKa: 11.287303
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.9648993
• LogD (pH = 7.4): 4.189994
• Log P: 4.288395
• 摩尔折射率: 95.33 cm^3
• 极化性: 35.59216 Å^3
• 极化表面积: 32.34 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 4.13
• LOG S: -5.03
• 极化表面积: 32.34 Å^2
• 可自由旋转的化学键: 4