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

• ChemBase编号: 659805
• 分子式: C19H26ClF3N2O
• 平均质量: 390.8707496
• 单一同位素质量: 390.1685758
• SMILES: C(CCC(=O)N(CC1CN(CCc2ccc(Cl)cc2)CCC1)C)(F)(F)F
• Canonical SMILES: Clc1ccc(cc1)CCN1CCCC(C1)CN(C(=O)CCC(F)(F)F)C
• InChI: InChI=1S/C19H26ClF3N2O/c1-24(18(26)8-10-19(21,22)23)13-16-3-2-11-25(14-16)12-9-15-4-6-17(20)7-5-15/h4-7,16H,2-3,8-14H2,1H3
• InChIKey: FJUSEHGXHZDUFT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 0.6483934
• LogD (pH = 7.4): 2.18993
• Log P: 3.8984725
• 摩尔折射率: 98.6132 cm^3
• 极化性: 37.286453 Å^3
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 2.98
• LOG S: -4.6
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 7