1-{2-[(1-cyclopentylpiperidin-4-yl)oxy]-5-methoxybenzoyl}-1,4-diazepane

• ChemBase编号: 644008
• 分子式: C23H35N3O3
• 平均质量: 401.5423
• 单一同位素质量: 401.267842
• SMILES: c1(C(=O)N2CCCNCC2)c(OC2CCN(CC2)C2CCCC2)ccc(c1)OC
• Canonical SMILES: COc1ccc(c(c1)C(=O)N1CCNCCC1)OC1CCN(CC1)C1CCCC1
• InChI: InChI=1S/C23H35N3O3/c1-28-20-7-8-22(21(17-20)23(27)26-13-4-11-24-12-16-26)29-19-9-14-25(15-10-19)18-5-2-3-6-18/h7-8,17-19,24H,2-6,9-16H2,1H3
• InChIKey: BQMPXXBXJJKTPZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{2-[(1-cyclopentylpiperidin-4-yl)oxy]-5-methoxybenzoyl}-1,4-diazepane
• IUPAC传统名: 1-{2-[(1-cyclopentylpiperidin-4-yl)oxy]-5-methoxybenzoyl}-1,4-diazepane
• 别名: 1-{2-[(1-cyclopentylpiperidin-4-yl)oxy]-5-methoxybenzoyl}-1,4-diazepane

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -4.3901963
• LogD (pH = 7.4): -1.436356
• Log P: 1.861435
• 摩尔折射率: 115.3413 cm^3
• 极化性: 44.84451 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: 3.05
• LOG S: -4.73
• 极化表面积: 54.04 Å^2
• 可自由旋转的化学键: 5