{[1-(2-methoxyethyl)piperidin-4-yl]methyl}(pyridin-4-ylmethyl){[4-(trifluoromethyl)phenyl]methyl}amine

• ChemBase编号: 838727
• 分子式: C23H30F3N3O
• 平均质量: 421.4990096
• 单一同位素质量: 421.23409726
• SMILES: C(c1ccc(CN(Cc2ccncc2)CC2CCN(CC2)CCOC)cc1)(F)(F)F
• Canonical SMILES: COCCN1CCC(CC1)CN(Cc1ccc(cc1)C(F)(F)F)Cc1ccncc1
• InChI: InChI=1S/C23H30F3N3O/c1-30-15-14-28-12-8-21(9-13-28)18-29(17-20-6-10-27-11-7-20)16-19-2-4-22(5-3-19)23(24,25)26/h2-7,10-11,21H,8-9,12-18H2,1H3
• InChIKey: FXUDEACXROXIBT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[1-(2-methoxyethyl)piperidin-4-yl]methyl}(pyridin-4-ylmethyl){[4-(trifluoromethyl)phenyl]methyl}amine
• IUPAC传统名: {[1-(2-methoxyethyl)piperidin-4-yl]methyl}(pyridin-4-ylmethyl){[4-(trifluoromethyl)phenyl]methyl}amine
• 别名: 1-[1-(2-methoxyethyl)-4-piperidinyl]-N-(4-pyridinylmethyl)-N-[4-(trifluoromethyl)benzyl]methanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -2.7083602
• LogD (pH = 7.4): 0.42628175
• Log P: 3.7397232
• 摩尔折射率: 114.3427 cm^3
• 极化性: 43.224716 Å^3
• 极化表面积: 28.6 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.85
• LOG S: -2.61
• 极化表面积: 28.6 Å^2
• 可自由旋转的化学键: 8