N'-cycloheptyl-N-[4-(morpholin-4-yl)butan-2-yl]butanediamide

• ChemBase编号: 475888
• 分子式: C19H35N3O3
• 平均质量: 353.4995
• 单一同位素质量: 353.267842
• SMILES: N1(CCC(NC(=O)CCC(=O)NC2CCCCCC2)C)CCOCC1
• Canonical SMILES: CC(NC(=O)CCC(=O)NC1CCCCCC1)CCN1CCOCC1
• InChI: InChI=1S/C19H35N3O3/c1-16(10-11-22-12-14-25-15-13-22)20-18(23)8-9-19(24)21-17-6-4-2-3-5-7-17/h16-17H,2-15H2,1H3,(H,20,23)(H,21,24)
• InChIKey: BKKUCFCKKGAESM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N'-cycloheptyl-N-[4-(morpholin-4-yl)butan-2-yl]butanediamide
• IUPAC传统名: N'-cycloheptyl-N-[4-(morpholin-4-yl)butan-2-yl]succinamide
• 别名: N-cycloheptyl-N'-(1-methyl-3-morpholin-4-ylpropyl)succinamide

理论计算性质

JChem

• Acid pKa: 15.574465
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.71427906
• LogD (pH = 7.4): 0.7556701
• Log P: 0.955502
• 摩尔折射率: 98.9678 cm^3
• 极化性: 38.909702 Å^3
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.2
• LOG S: -3.65
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 8