3-[(1R,4R)-2-azabicyclo[2.2.1]heptan-2-yl]-1-(4-{[2-(hydroxymethyl)phenyl]methyl}piperazin-1-yl)propan-1-one

• ChemBase编号: 720700
• 分子式: C21H31N3O2
• 平均质量: 357.48974
• 单一同位素质量: 357.24162725
• SMILES: N1([C@H]2C[C@H](C1)CC2)CCC(=O)N1CCN(Cc2c(CO)cccc2)CC1
• Canonical SMILES: OCc1ccccc1CN1CCN(CC1)C(=O)CCN1C[C@H]2C[C@H]1CC2
• InChI: InChI=1S/C21H31N3O2/c25-16-19-4-2-1-3-18(19)15-22-9-11-23(12-10-22)21(26)7-8-24-14-17-5-6-20(24)13-17/h1-4,17,20,25H,5-16H2/t17-,20-/m1/s1
• InChIKey: XROZUCUKRLOJEJ-YLJYHZDGSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(1R,4R)-2-azabicyclo[2.2.1]heptan-2-yl]-1-(4-{[2-(hydroxymethyl)phenyl]methyl}piperazin-1-yl)propan-1-one
• IUPAC传统名: 3-[(1R,4R)-2-azabicyclo[2.2.1]heptan-2-yl]-1-(4-{[2-(hydroxymethyl)phenyl]methyl}piperazin-1-yl)propan-1-one
• 别名: {2-[(4-{3-[(1R*,4R*)-2-azabicyclo[2.2.1]hept-2-yl]propanoyl}piperazin-1-yl)methyl]phenyl}methanol

理论计算性质

JChem

• Acid pKa: 14.946134
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.5336785
• LogD (pH = 7.4): -1.2047961
• Log P: 1.1513911
• 摩尔折射率: 104.4185 cm^3
• 极化性: 40.638584 Å^3
• 极化表面积: 47.02 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.16
• LOG S: -3.65
• 极化表面积: 47.02 Å^2
• 可自由旋转的化学键: 6