4-(azepan-1-yl)-N-[2-(1-methylpiperidin-3-yl)ethyl]-4-oxobutanamide

• ChemBase编号: 343376
• 分子式: C18H33N3O2
• 平均质量: 323.47352
• 单一同位素质量: 323.25727731
• SMILES: N1(C(=O)CCC(=O)NCCC2CN(CCC2)C)CCCCCC1
• Canonical SMILES: CN1CCCC(C1)CCNC(=O)CCC(=O)N1CCCCCC1
• InChI: InChI=1S/C18H33N3O2/c1-20-12-6-7-16(15-20)10-11-19-17(22)8-9-18(23)21-13-4-2-3-5-14-21/h16H,2-15H2,1H3,(H,19,22)
• InChIKey: FSEZDKGWAACFLS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(azepan-1-yl)-N-[2-(1-methylpiperidin-3-yl)ethyl]-4-oxobutanamide
• IUPAC传统名: 4-(azepan-1-yl)-N-[2-(1-methylpiperidin-3-yl)ethyl]-4-oxobutanamide
• 别名: 4-azepan-1-yl-N-[2-(1-methylpiperidin-3-yl)ethyl]-4-oxobutanamide

理论计算性质

JChem

• Acid pKa: 16.167543
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -2.4730117
• LogD (pH = 7.4): -1.115694
• Log P: 0.88557035
• 摩尔折射率: 93.4846 cm^3
• 极化性: 36.36792 Å^3
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.57
• LOG S: -2.9
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 6