N-cycloheptyl-3-(4-methyl-1,4-diazepan-1-yl)propanamide

• ChemBase编号: 515217
• 分子式: C16H31N3O
• 平均质量: 281.43684
• 单一同位素质量: 281.24671263
• SMILES: C(=O)(CCN1CCN(CCC1)C)NC1CCCCCC1
• Canonical SMILES: CN1CCCN(CC1)CCC(=O)NC1CCCCCC1
• InChI: InChI=1S/C16H31N3O/c1-18-10-6-11-19(14-13-18)12-9-16(20)17-15-7-4-2-3-5-8-15/h15H,2-14H2,1H3,(H,17,20)
• InChIKey: PCBYNQCNNJPQFJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cycloheptyl-3-(4-methyl-1,4-diazepan-1-yl)propanamide
• IUPAC传统名: N-cycloheptyl-3-(4-methyl-1,4-diazepan-1-yl)propanamide
• 别名: N-cycloheptyl-3-(4-methyl-1,4-diazepan-1-yl)propanamide

理论计算性质

JChem

• Acid pKa: 16.221703
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -2.2048562
• LogD (pH = 7.4): -0.6817471
• Log P: 1.4728174
• 摩尔折射率: 84.0217 cm^3
• 极化性: 33.00592 Å^3
• 极化表面积: 35.58 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: 1
• Log P: 1.78
• LOG S: -2.78
• 极化表面积: 35.58 Å^2
• 可自由旋转的化学键: 4