N-[4-({3-[3-(trifluoromethyl)benzoyl]piperidin-1-yl}methyl)phenyl]acetamide

• ChemBase编号: 472227
• 分子式: C22H23F3N2O2
• 平均质量: 404.4254296
• 单一同位素质量: 404.17116265
• SMILES: C(c1cc(C(=O)C2CN(Cc3ccc(NC(=O)C)cc3)CCC2)ccc1)(F)(F)F
• Canonical SMILES: CC(=O)Nc1ccc(cc1)CN1CCCC(C1)C(=O)c1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C22H23F3N2O2/c1-15(28)26-20-9-7-16(8-10-20)13-27-11-3-5-18(14-27)21(29)17-4-2-6-19(12-17)22(23,24)25/h2,4,6-10,12,18H,3,5,11,13-14H2,1H3,(H,26,28)
• InChIKey: VDOVRAAWZVZWPS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[4-({3-[3-(trifluoromethyl)benzoyl]piperidin-1-yl}methyl)phenyl]acetamide
• IUPAC传统名: N-[4-({3-[3-(trifluoromethyl)benzoyl]piperidin-1-yl}methyl)phenyl]acetamide
• 别名: N-[4-({3-[3-(trifluoromethyl)benzoyl]-1-piperidinyl}methyl)phenyl]acetamide

理论计算性质

JChem

• 极化性: 39.529465 Å^3
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 14.350796
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.4822356
• LogD (pH = 7.4): 3.252418
• Log P: 4.0134587
• 摩尔折射率: 107.4824 cm^3

Provided by Chembridge

• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 3
• 质子供体: 1
• Log P: 4.17
• LOG S: -5.21