2-methyl-5-oxo-N-[2-(piperidin-1-ylmethyl)phenyl]-1,4-diazepane-1-carboxamide

• ChemBase编号: 470938
• 分子式: C19H28N4O2
• 平均质量: 344.45122
• 单一同位素质量: 344.22122616
• SMILES: C(=O)(N1CCC(=O)NCC1C)Nc1c(CN2CCCCC2)cccc1
• Canonical SMILES: O=C1NCC(N(CC1)C(=O)Nc1ccccc1CN1CCCCC1)C
• InChI: InChI=1S/C19H28N4O2/c1-15-13-20-18(24)9-12-23(15)19(25)21-17-8-4-3-7-16(17)14-22-10-5-2-6-11-22/h3-4,7-8,15H,2,5-6,9-14H2,1H3,(H,20,24)(H,21,25)
• InChIKey: MYDBSVNEWWLFEW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-5-oxo-N-[2-(piperidin-1-ylmethyl)phenyl]-1,4-diazepane-1-carboxamide
• IUPAC传统名: 2-methyl-5-oxo-N-[2-(piperidin-1-ylmethyl)phenyl]-1,4-diazepane-1-carboxamide
• 别名: 2-methyl-5-oxo-N-[2-(piperidin-1-ylmethyl)phenyl]-1,4-diazepane-1-carboxamide

理论计算性质

JChem

• Acid pKa: 12.908984
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -1.3042829
• LogD (pH = 7.4): 0.45997056
• Log P: 1.4933052
• 摩尔折射率: 100.0285 cm^3
• 极化性: 37.874844 Å^3
• 极化表面积: 64.68 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: 3
• 质子供体: 2
• Log P: 0.18
• LOG S: -3.17
• 极化表面积: 64.68 Å^2
• 可自由旋转的化学键: 3