1-{4-[(1-cyclopentylpiperidin-4-yl)oxy]-3-methoxybenzoyl}piperazine

• ChemBase编号: 747485
• 分子式: C22H33N3O3
• 平均质量: 387.51572
• 单一同位素质量: 387.25219193
• SMILES: C(=O)(N1CCNCC1)c1cc(c(OC2CCN(CC2)C2CCCC2)cc1)OC
• Canonical SMILES: COc1cc(ccc1OC1CCN(CC1)C1CCCC1)C(=O)N1CCNCC1
• InChI: InChI=1S/C22H33N3O3/c1-27-21-16-17(22(26)25-14-10-23-11-15-25)6-7-20(21)28-19-8-12-24(13-9-19)18-4-2-3-5-18/h6-7,16,18-19,23H,2-5,8-15H2,1H3
• InChIKey: IDWQIZNRTFBYQL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{4-[(1-cyclopentylpiperidin-4-yl)oxy]-3-methoxybenzoyl}piperazine
• IUPAC传统名: 1-{4-[(1-cyclopentylpiperidin-4-yl)oxy]-3-methoxybenzoyl}piperazine
• 别名: 1-{4-[(1-cyclopentylpiperidin-4-yl)oxy]-3-methoxybenzoyl}piperazine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.8349197
• LogD (pH = 7.4): -0.7738683
• Log P: 1.8014753
• 摩尔折射率: 110.4759 cm^3
• 极化性: 43.003193 Å^3
• 极化表面积: 54.04 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: 5
• 质子供体: 1
• Log P: 2.73
• LOG S: -4.36
• 极化表面积: 54.04 Å^2
• 可自由旋转的化学键: 5