4-[(4-{1-azabicyclo[3.2.1]octan-5-yloxy}phenyl)methyl]-1-cyclopentylpiperazin-2-one

• ChemBase编号: 413644
• 分子式: C23H33N3O2
• 平均质量: 383.52702
• 单一同位素质量: 383.25727731
• SMILES: N1(C(=O)CN(CC1)Cc1ccc(OC23CN(CC2)CCC3)cc1)C1CCCC1
• Canonical SMILES: O=C1CN(CCN1C1CCCC1)Cc1ccc(cc1)OC12CCCN(C2)CC1
• InChI: InChI=1S/C23H33N3O2/c27-22-17-25(14-15-26(22)20-4-1-2-5-20)16-19-6-8-21(9-7-19)28-23-10-3-12-24(18-23)13-11-23/h6-9,20H,1-5,10-18H2
• InChIKey: JRSMFCBFFMNVTM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(4-{1-azabicyclo[3.2.1]octan-5-yloxy}phenyl)methyl]-1-cyclopentylpiperazin-2-one
• IUPAC传统名: 4-[(4-{1-azabicyclo[3.2.1]octan-5-yloxy}phenyl)methyl]-1-cyclopentylpiperazin-2-one
• 别名: 4-[4-(1-azabicyclo[3.2.1]oct-5-yloxy)benzyl]-1-cyclopentylpiperazin-2-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.6741168
• LogD (pH = 7.4): 0.020816106
• Log P: 2.3549535
• 摩尔折射率: 111.2246 cm^3
• 极化性: 43.655823 Å^3
• 极化表面积: 36.02 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.59
• LOG S: -4.21
• 极化表面积: 36.02 Å^2
• 可自由旋转的化学键: 5