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

• ChemBase编号: 522592
• 分子式: C18H25FN2
• 平均质量: 288.4029032
• 单一同位素质量: 288.20017703
• SMILES: [C@H]1([C@@H]2[C@H]1CNC2)CN1CCC(Cc2ccc(F)cc2)CC1
• Canonical SMILES: Fc1ccc(cc1)CC1CCN(CC1)C[C@@H]1[C@@H]2[C@H]1CNC2
• InChI: InChI=1S/C18H25FN2/c19-15-3-1-13(2-4-15)9-14-5-7-21(8-6-14)12-18-16-10-20-11-17(16)18/h1-4,14,16-18,20H,5-12H2/t16-,17+,18+
• InChIKey: HSPJQIHYPHCOJP-PIIMJCKOSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): -4.1546373
• LogD (pH = 7.4): -3.0163648
• Log P: 2.5300705
• 摩尔折射率: 84.5045 cm^3
• 极化性: 32.867893 Å^3
• 极化表面积: 15.27 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: 2
• 质子供体: 1
• Log P: 3.13
• LOG S: -2.97
• 极化表面积: 15.27 Å^2
• 可自由旋转的化学键: 4