1-(4-{4-[(1R,5S,6S)-3-azabicyclo[3.1.0]hexan-6-ylmethyl]piperazin-1-yl}phenyl)ethan-1-one

• ChemBase编号: 660042
• 分子式: C18H25N3O
• 平均质量: 299.4106
• 单一同位素质量: 299.19976244
• SMILES: [C@H]1([C@@H]2[C@H]1CNC2)CN1CCN(c2ccc(C(=O)C)cc2)CC1
• Canonical SMILES: CC(=O)c1ccc(cc1)N1CCN(CC1)C[C@@H]1[C@@H]2[C@H]1CNC2
• InChI: InChI=1S/C18H25N3O/c1-13(22)14-2-4-15(5-3-14)21-8-6-20(7-9-21)12-18-16-10-19-11-17(16)18/h2-5,16-19H,6-12H2,1H3/t16-,17+,18+
• InChIKey: KNFVRBYULROTMH-PIIMJCKOSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-{4-[(1R,5S,6S)-3-azabicyclo[3.1.0]hexan-6-ylmethyl]piperazin-1-yl}phenyl)ethan-1-one
• IUPAC传统名: 1-(4-{4-[(1R,5S,6S)-3-azabicyclo[3.1.0]hexan-6-ylmethyl]piperazin-1-yl}phenyl)ethanone
• 别名: 1-(4-{4-[(1R*,5S*,6r*)-3-azabicyclo[3.1.0]hex-6-ylmethyl]piperazin-1-yl}phenyl)ethanone

理论计算性质

JChem

• Acid pKa: 16.563437
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -4.775175
• LogD (pH = 7.4): -2.8909814
• Log P: 0.9674981
• 摩尔折射率: 89.8529 cm^3
• 极化性: 34.490498 Å^3
• 极化表面积: 35.58 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: 1.34
• LOG S: -1.52
• 极化表面积: 35.58 Å^2
• 可自由旋转的化学键: 4