N-({1-[2-(4-chlorophenyl)ethyl]piperidin-4-yl}methyl)-N-methyl-2-(2,4,6-trifluorophenyl)acetamide

• ChemBase编号: 421658
• 分子式: C23H26ClF3N2O
• 平均质量: 438.9135496
• 单一同位素质量: 438.1685758
• SMILES: c1(CC(=O)N(CC2CCN(CCc3ccc(Cl)cc3)CC2)C)c(cc(cc1F)F)F
• Canonical SMILES: Fc1cc(F)c(c(c1)F)CC(=O)N(CC1CCN(CC1)CCc1ccc(cc1)Cl)C
• InChI: InChI=1S/C23H26ClF3N2O/c1-28(23(30)14-20-21(26)12-19(25)13-22(20)27)15-17-7-10-29(11-8-17)9-6-16-2-4-18(24)5-3-16/h2-5,12-13,17H,6-11,14-15H2,1H3
• InChIKey: ILPGJTBZCGRPKT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 1.5662022
• LogD (pH = 7.4): 3.1431556
• Log P: 4.7840953
• 摩尔折射率: 114.0719 cm^3
• 极化性: 43.022625 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: 4.71
• LOG S: -5.61
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 7