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

• ChemBase编号: 374355
• 分子式: C23H34F3N3O
• 平均质量: 425.5307696
• 单一同位素质量: 425.26539738
• SMILES: C(c1ccc(CN2CC(CCC(=O)N(C3CCN(CC3)C)C)CCC2)cc1)(F)(F)F
• Canonical SMILES: CN1CCC(CC1)N(C(=O)CCC1CCCN(C1)Cc1ccc(cc1)C(F)(F)F)C
• InChI: InChI=1S/C23H34F3N3O/c1-27-14-11-21(12-15-27)28(2)22(30)10-7-18-4-3-13-29(16-18)17-19-5-8-20(9-6-19)23(24,25)26/h5-6,8-9,18,21H,3-4,7,10-17H2,1-2H3
• InChIKey: XBNUDTPCTRPKBK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-(1-methylpiperidin-4-yl)-3-(1-{[4-(trifluoromethyl)phenyl]methyl}piperidin-3-yl)propanamide
• IUPAC传统名: N-methyl-N-(1-methylpiperidin-4-yl)-3-(1-{[4-(trifluoromethyl)phenyl]methyl}piperidin-3-yl)propanamide
• 别名: N-methyl-N-(1-methyl-4-piperidinyl)-3-{1-[4-(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): -2.7812345
• LogD (pH = 7.4): 0.6249497
• Log P: 3.2439413
• 摩尔折射率: 115.1221 cm^3
• 极化性: 43.54606 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: -3.34
• 极化表面积: 26.79 Å^2
• 可自由旋转的化学键: 6