1-{3-[(1-methanesulfonylpiperidin-4-yl)oxy]benzoyl}-1,4-diazepane

• ChemBase编号: 581282
• 分子式: C18H27N3O4S
• 平均质量: 381.48968
• 单一同位素质量: 381.17222736
• SMILES: S(=O)(=O)(N1CCC(Oc2cc(C(=O)N3CCCNCC3)ccc2)CC1)C
• Canonical SMILES: O=C(c1cccc(c1)OC1CCN(CC1)S(=O)(=O)C)N1CCNCCC1
• InChI: InChI=1S/C18H27N3O4S/c1-26(23,24)21-11-6-16(7-12-21)25-17-5-2-4-15(14-17)18(22)20-10-3-8-19-9-13-20/h2,4-5,14,16,19H,3,6-13H2,1H3
• InChIKey: PWXSDYFEFKDZOE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{3-[(1-methanesulfonylpiperidin-4-yl)oxy]benzoyl}-1,4-diazepane
• IUPAC传统名: 1-{3-[(1-methanesulfonylpiperidin-4-yl)oxy]benzoyl}-1,4-diazepane
• 别名: 1-(3-{[1-(methylsulfonyl)piperidin-4-yl]oxy}benzoyl)-1,4-diazepane

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.4925685
• LogD (pH = 7.4): -1.859683
• Log P: -0.61366236
• 摩尔折射率: 100.3371 cm^3
• 极化性: 39.51251 Å^3
• 极化表面积: 78.95 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.73
• LOG S: -2.6
• 极化表面积: 78.95 Å^2
• 可自由旋转的化学键: 3