[(1R,5S,6S)-3-azabicyclo[3.1.0]hexan-6-ylmethyl](methyl)[(1-{2-[3-(trifluoromethyl)phenyl]ethyl}piperidin-4-yl)methyl]amine

• ChemBase编号: 533693
• 分子式: C22H32F3N3
• 平均质量: 395.5047896
• 单一同位素质量: 395.2548327
• SMILES: [C@H]1([C@@H]2[C@H]1CNC2)CN(CC1CCN(CCc2cc(C(F)(F)F)ccc2)CC1)C
• Canonical SMILES: CN(C[C@@H]1[C@@H]2[C@H]1CNC2)CC1CCN(CC1)CCc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C22H32F3N3/c1-27(15-21-19-12-26-13-20(19)21)14-17-6-9-28(10-7-17)8-5-16-3-2-4-18(11-16)22(23,24)25/h2-4,11,17,19-21,26H,5-10,12-15H2,1H3/t19-,20+,21+
• InChIKey: UZRQKTFGGLTYDX-AERCQKQUSA-N

名称和登记号

名称

• IUPAC标准名: [(1R,5S,6S)-3-azabicyclo[3.1.0]hexan-6-ylmethyl](methyl)[(1-{2-[3-(trifluoromethyl)phenyl]ethyl}piperidin-4-yl)methyl]amine
• IUPAC传统名: [(1R,5S,6S)-3-azabicyclo[3.1.0]hexan-6-ylmethyl](methyl)[(1-{2-[3-(trifluoromethyl)phenyl]ethyl}piperidin-4-yl)methyl]amine
• 别名: 1-[(1R*,5S*,6r)-3-azabicyclo[3.1.0]hex-6-yl]-N-methyl-N-[(1-{2-[3-(trifluoromethyl)phenyl]ethyl}piperidin-4-yl)methyl]methanamine

理论计算性质

Provided by Chembridge

• Log P: 3.22
• LOG S: -3.83
• 极化表面积: 18.51 Å^2
• 可自由旋转的化学键: 8
• 质子受体: 3
• 质子供体: 1

JChem

• 摩尔折射率: 108.5119 cm^3
• 极化性: 41.189613 Å^3
• 极化表面积: 18.51 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -6.971714
• LogD (pH = 7.4): -4.9482117
• Log P: 3.0500004