1-[1-(1-cyclopropanecarbonylpiperidin-4-yl)piperidine-3-carbonyl]-1,4-diazepan-5-one

• ChemBase编号: 554514
• 分子式: C20H32N4O3
• 平均质量: 376.49308
• 单一同位素质量: 376.2474409
• SMILES: C(=O)(C1CN(C2CCN(C(=O)C3CC3)CC2)CCC1)N1CCC(=O)NCC1
• Canonical SMILES: O=C1NCCN(CC1)C(=O)C1CCCN(C1)C1CCN(CC1)C(=O)C1CC1
• InChI: InChI=1S/C20H32N4O3/c25-18-7-12-23(13-8-21-18)20(27)16-2-1-9-24(14-16)17-5-10-22(11-6-17)19(26)15-3-4-15/h15-17H,1-14H2,(H,21,25)
• InChIKey: QISBHKRUZHJBFN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[1-(1-cyclopropanecarbonylpiperidin-4-yl)piperidine-3-carbonyl]-1,4-diazepan-5-one
• IUPAC传统名: 1-[1-(1-cyclopropanecarbonylpiperidin-4-yl)piperidine-3-carbonyl]-1,4-diazepan-5-one
• 别名: 1-{[1'-(cyclopropylcarbonyl)-1,4'-bipiperidin-3-yl]carbonyl}-1,4-diazepan-5-one

理论计算性质

JChem

• Acid pKa: 14.507855
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -4.3287907
• LogD (pH = 7.4): -3.0344977
• Log P: -0.94670165
• 摩尔折射率: 102.487 cm^3
• 极化性: 39.834812 Å^3
• 极化表面积: 72.96 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: 4
• 质子供体: 1
• Log P: -1.02
• LOG S: -2.38
• 极化表面积: 72.96 Å^2
• 可自由旋转的化学键: 3