N-(1-cycloheptylpiperidin-3-yl)-4-(2-oxopiperidin-1-yl)butanamide

• ChemBase编号: 364690
• 分子式: C21H37N3O2
• 平均质量: 363.53738
• 单一同位素质量: 363.28857744
• SMILES: N1(CC(NC(=O)CCCN2C(=O)CCCC2)CCC1)C1CCCCCC1
• Canonical SMILES: O=C(NC1CCCN(C1)C1CCCCCC1)CCCN1CCCCC1=O
• InChI: InChI=1S/C21H37N3O2/c25-20(12-8-15-23-14-6-5-13-21(23)26)22-18-9-7-16-24(17-18)19-10-3-1-2-4-11-19/h18-19H,1-17H2,(H,22,25)
• InChIKey: KCJOZDSXEBXGLP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-cycloheptylpiperidin-3-yl)-4-(2-oxopiperidin-1-yl)butanamide
• IUPAC传统名: N-(1-cycloheptylpiperidin-3-yl)-4-(2-oxopiperidin-1-yl)butanamide
• 别名: N-(1-cycloheptyl-3-piperidinyl)-4-(2-oxo-1-piperidinyl)butanamide

理论计算性质

JChem

• Acid pKa: 15.990973
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.1580684
• LogD (pH = 7.4): 0.09488948
• Log P: 2.2370744
• 摩尔折射率: 104.859 cm^3
• 极化性: 41.163292 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: 3.31
• LOG S: -2.83
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 6