4-[6-oxo-1-(2-phenylethyl)piperidine-3-carbonyl]-1,4-diazepane-1-carbaldehyde

• ChemBase编号: 527338
• 分子式: C20H27N3O3
• 平均质量: 357.44668
• 单一同位素质量: 357.20524174
• SMILES: N1(C(=O)CCC(C(=O)N2CCN(C=O)CCC2)C1)CCc1ccccc1
• Canonical SMILES: O=CN1CCCN(CC1)C(=O)C1CCC(=O)N(C1)CCc1ccccc1
• InChI: InChI=1S/C20H27N3O3/c24-16-21-10-4-11-22(14-13-21)20(26)18-7-8-19(25)23(15-18)12-9-17-5-2-1-3-6-17/h1-3,5-6,16,18H,4,7-15H2
• InChIKey: HFRREVUQEQWFET-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[6-oxo-1-(2-phenylethyl)piperidine-3-carbonyl]-1,4-diazepane-1-carbaldehyde
• IUPAC传统名: 4-[6-oxo-1-(2-phenylethyl)piperidine-3-carbonyl]-1,4-diazepane-1-carbaldehyde
• 别名: 4-{[6-oxo-1-(2-phenylethyl)-3-piperidinyl]carbonyl}-1,4-diazepane-1-carbaldehyde

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.20610543
• LogD (pH = 7.4): 0.20610619
• Log P: 0.20610619
• 摩尔折射率: 99.5209 cm^3
• 极化性: 38.288963 Å^3
• 极化表面积: 60.93 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: 3
• 质子供体: 0
• Log P: 0.33
• LOG S: -0.61
• 极化表面积: 60.93 Å^2
• 可自由旋转的化学键: 4