2-methyl-1-({4-[2-oxo-2-(piperidin-1-yl)ethoxy]phenyl}methyl)-1,4-diazepan-5-one

• ChemBase编号: 849630
• 分子式: C20H29N3O3
• 平均质量: 359.46256
• 单一同位素质量: 359.2208918
• SMILES: N1(CCC(=O)NCC1C)Cc1ccc(OCC(=O)N2CCCCC2)cc1
• Canonical SMILES: O=C1NCC(N(CC1)Cc1ccc(cc1)OCC(=O)N1CCCCC1)C
• InChI: InChI=1S/C20H29N3O3/c1-16-13-21-19(24)9-12-23(16)14-17-5-7-18(8-6-17)26-15-20(25)22-10-3-2-4-11-22/h5-8,16H,2-4,9-15H2,1H3,(H,21,24)
• InChIKey: FCXHODNHFAHGHE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-1-({4-[2-oxo-2-(piperidin-1-yl)ethoxy]phenyl}methyl)-1,4-diazepan-5-one
• IUPAC传统名: 2-methyl-1-({4-[2-oxo-2-(piperidin-1-yl)ethoxy]phenyl}methyl)-1,4-diazepan-5-one
• 别名: 2-methyl-1-[4-(2-oxo-2-piperidin-1-ylethoxy)benzyl]-1,4-diazepan-5-one

理论计算性质

JChem

• Acid pKa: 14.306641
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.6612694
• LogD (pH = 7.4): 0.106825076
• Log P: 1.1025099
• 摩尔折射率: 100.8588 cm^3
• 极化性: 39.271637 Å^3
• 极化表面积: 61.88 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: 4
• 质子供体: 1
• Log P: 0.45
• LOG S: -2.21
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 5