1-[(1R,5S,6S)-3-azabicyclo[3.1.0]hexan-6-ylmethyl]-4-[3-(trifluoromethyl)phenyl]piperidin-4-ol

• ChemBase编号: 538368
• 分子式: C18H23F3N2O
• 平均质量: 340.3832296
• 单一同位素质量: 340.17624803
• SMILES: [C@H]1([C@@H]2[C@H]1CNC2)CN1CCC(c2cc(C(F)(F)F)ccc2)(CC1)O
• Canonical SMILES: OC1(CCN(CC1)C[C@@H]1[C@@H]2[C@H]1CNC2)c1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C18H23F3N2O/c19-18(20,21)13-3-1-2-12(8-13)17(24)4-6-23(7-5-17)11-16-14-9-22-10-15(14)16/h1-3,8,14-16,22,24H,4-7,9-11H2/t14-,15+,16+
• InChIKey: PWAGBQPEDQUJSQ-ZSHCYNCHSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(1R,5S,6S)-3-azabicyclo[3.1.0]hexan-6-ylmethyl]-4-[3-(trifluoromethyl)phenyl]piperidin-4-ol
• IUPAC传统名: 1-[(1R,5S,6S)-3-azabicyclo[3.1.0]hexan-6-ylmethyl]-4-[3-(trifluoromethyl)phenyl]piperidin-4-ol
• 别名: 1-[(1R*,5S*,6r)-3-azabicyclo[3.1.0]hex-6-ylmethyl]-4-[3-(trifluoromethyl)phenyl]-4-piperidinol

理论计算性质

JChem

• Acid pKa: 13.932427
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -4.952537
• LogD (pH = 7.4): -3.2703056
• Log P: 1.5157608
• 摩尔折射率: 87.1017 cm^3
• 极化性: 33.068123 Å^3
• 极化表面积: 35.5 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.14
• LOG S: -1.65
• 极化表面积: 35.5 Å^2
• 可自由旋转的化学键: 4