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

• ChemBase编号: 531823
• 分子式: C19H35N3O3
• 平均质量: 353.4995
• 单一同位素质量: 353.267842
• SMILES: N1(C(CNC(=O)CCC(=O)NC2CCCCCC2)(C)C)CCOCC1
• Canonical SMILES: O=C(NCC(N1CCOCC1)(C)C)CCC(=O)NC1CCCCCC1
• InChI: InChI=1S/C19H35N3O3/c1-19(2,22-11-13-25-14-12-22)15-20-17(23)9-10-18(24)21-16-7-5-3-4-6-8-16/h16H,3-15H2,1-2H3,(H,20,23)(H,21,24)
• InChIKey: ZIJPTYRPUAFEDD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.636097
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.13409719
• LogD (pH = 7.4): 1.0805776
• Log P: 1.1761189
• 摩尔折射率: 98.7406 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: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.46
• LOG S: -3.88
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 7