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

• ChemBase编号: 430041
• 分子式: C24H36N2O3
• 平均质量: 400.55424
• 单一同位素质量: 400.27259302
• SMILES: C(=O)(N1CCCCCC1)c1cc(c(OC2CCN(CC2)C2CCCC2)cc1)OC
• Canonical SMILES: COc1cc(ccc1OC1CCN(CC1)C1CCCC1)C(=O)N1CCCCCC1
• InChI: InChI=1S/C24H36N2O3/c1-28-23-18-19(24(27)26-14-6-2-3-7-15-26)10-11-22(23)29-21-12-16-25(17-13-21)20-8-4-5-9-20/h10-11,18,20-21H,2-9,12-17H2,1H3
• InChIKey: SQROKOFGGMGXDU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.2696389
• LogD (pH = 7.4): 1.6168118
• Log P: 3.6323385
• 摩尔折射率: 116.4635 cm^3
• 极化性: 45.15863 Å^3
• 极化表面积: 42.01 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: 3.53
• LOG S: -4.0
• 极化表面积: 42.01 Å^2
• 可自由旋转的化学键: 4