N-methyl-N-(1-methylpiperidin-4-yl)-3-(1-{[2-(trifluoromethyl)phenyl]methyl}piperidin-3-yl)propanamide

• ChemBase编号: 365434
• 分子式: C23H34F3N3O
• 平均质量: 425.5307696
• 单一同位素质量: 425.26539738
• SMILES: C(c1c(CN2CC(CCC(=O)N(C3CCN(CC3)C)C)CCC2)cccc1)(F)(F)F
• Canonical SMILES: CN1CCC(CC1)N(C(=O)CCC1CCCN(C1)Cc1ccccc1C(F)(F)F)C
• InChI: InChI=1S/C23H34F3N3O/c1-27-14-11-20(12-15-27)28(2)22(30)10-9-18-6-5-13-29(16-18)17-19-7-3-4-8-21(19)23(24,25)26/h3-4,7-8,18,20H,5-6,9-17H2,1-2H3
• InChIKey: HMMVJUZENFRKSJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-(1-methylpiperidin-4-yl)-3-(1-{[2-(trifluoromethyl)phenyl]methyl}piperidin-3-yl)propanamide
• IUPAC传统名: N-methyl-N-(1-methylpiperidin-4-yl)-3-(1-{[2-(trifluoromethyl)phenyl]methyl}piperidin-3-yl)propanamide
• 别名: N-methyl-N-(1-methyl-4-piperidinyl)-3-{1-[2-(trifluoromethyl)benzyl]-3-piperidinyl}propanamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -2.2431548
• LogD (pH = 7.4): 1.2697364
• Log P: 3.2439413
• 摩尔折射率: 115.1221 cm^3
• 极化性: 43.546066 Å^3
• 极化表面积: 26.79 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: 3
• 质子供体: 0
• Log P: 3.13
• LOG S: -2.83
• 极化表面积: 26.79 Å^2
• 可自由旋转的化学键: 6