1-{4-[(1-cyclopropanecarbonylpiperidin-4-yl)oxy]benzoyl}-1,4-diazepan-5-one

• ChemBase编号: 747477
• 分子式: C21H27N3O4
• 平均质量: 385.45678
• 单一同位素质量: 385.20015636
• SMILES: C(=O)(N1CCC(CC1)Oc1ccc(C(=O)N2CCC(=O)NCC2)cc1)C1CC1
• Canonical SMILES: O=C1NCCN(CC1)C(=O)c1ccc(cc1)OC1CCN(CC1)C(=O)C1CC1
• InChI: InChI=1S/C21H27N3O4/c25-19-9-13-24(14-10-22-19)21(27)16-3-5-17(6-4-16)28-18-7-11-23(12-8-18)20(26)15-1-2-15/h3-6,15,18H,1-2,7-14H2,(H,22,25)
• InChIKey: AHKMGMNWXLTLHH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{4-[(1-cyclopropanecarbonylpiperidin-4-yl)oxy]benzoyl}-1,4-diazepan-5-one
• IUPAC传统名: 1-{4-[(1-cyclopropanecarbonylpiperidin-4-yl)oxy]benzoyl}-1,4-diazepan-5-one
• 别名: 1-(4-{[1-(cyclopropylcarbonyl)piperidin-4-yl]oxy}benzoyl)-1,4-diazepan-5-one

理论计算性质

JChem

• Acid pKa: 13.812594
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.107267834
• LogD (pH = 7.4): 0.107268065
• Log P: 0.107268214
• 摩尔折射率: 104.0484 cm^3
• 极化性: 39.890312 Å^3
• 极化表面积: 78.95 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -0.65
• LOG S: -2.77
• 极化表面积: 78.95 Å^2
• 可自由旋转的化学键: 4