(1R,5S,6S)-6-{[4-(3-fluorophenoxy)piperidin-1-yl]methyl}-3-azabicyclo[3.1.0]hexane

• ChemBase编号: 402623
• 分子式: C17H23FN2O
• 平均质量: 290.3757232
• 单一同位素质量: 290.17944159
• SMILES: [C@H]1([C@@H]2[C@H]1CNC2)CN1CCC(Oc2cc(F)ccc2)CC1
• Canonical SMILES: Fc1cccc(c1)OC1CCN(CC1)C[C@@H]1[C@@H]2[C@H]1CNC2
• InChI: InChI=1S/C17H23FN2O/c18-12-2-1-3-14(8-12)21-13-4-6-20(7-5-13)11-17-15-9-19-10-16(15)17/h1-3,8,13,15-17,19H,4-7,9-11H2/t15-,16+,17+
• InChIKey: QRDAAAXGXCSVOQ-FVQHAEBGSA-N

名称和登记号

名称

• IUPAC标准名: (1R,5S,6S)-6-{[4-(3-fluorophenoxy)piperidin-1-yl]methyl}-3-azabicyclo[3.1.0]hexane
• IUPAC传统名: (1R,5S,6S)-6-{[4-(3-fluorophenoxy)piperidin-1-yl]methyl}-3-azabicyclo[3.1.0]hexane
• 别名: (1R*,5S*,6r)-6-{[4-(3-fluorophenoxy)-1-piperidinyl]methyl}-3-azabicyclo[3.1.0]hexane

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -5.150768
• LogD (pH = 7.4): -3.7252884
• Log P: 1.466524
• 摩尔折射率: 81.1021 cm^3
• 极化性: 31.77877 Å^3
• 极化表面积: 24.5 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: 1
• Log P: 2.38
• LOG S: -2.34
• 极化表面积: 24.5 Å^2
• 可自由旋转的化学键: 4