N-(1-cycloheptylpiperidin-3-yl)-3-(1-oxo-2,3-dihydro-1H-isoindol-2-yl)propanamide

• ChemBase编号: 865075
• 分子式: C23H33N3O2
• 平均质量: 383.52702
• 单一同位素质量: 383.25727731
• SMILES: C1(=O)N(Cc2c1cccc2)CCC(=O)NC1CN(C2CCCCCC2)CCC1
• Canonical SMILES: O=C(NC1CCCN(C1)C1CCCCCC1)CCN1Cc2c(C1=O)cccc2
• InChI: InChI=1S/C23H33N3O2/c27-22(13-15-26-16-18-8-5-6-12-21(18)23(26)28)24-19-9-7-14-25(17-19)20-10-3-1-2-4-11-20/h5-6,8,12,19-20H,1-4,7,9-11,13-17H2,(H,24,27)
• InChIKey: JLHXUCJPJZQIMS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-cycloheptylpiperidin-3-yl)-3-(1-oxo-2,3-dihydro-1H-isoindol-2-yl)propanamide
• IUPAC传统名: N-(1-cycloheptylpiperidin-3-yl)-3-(1-oxo-3H-isoindol-2-yl)propanamide
• 别名: N-(1-cycloheptyl-3-piperidinyl)-3-(1-oxo-1,3-dihydro-2H-isoindol-2-yl)propanamide

理论计算性质

JChem

• Acid pKa: 15.139375
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.51289904
• LogD (pH = 7.4): 0.74005985
• Log P: 2.8822434
• 摩尔折射率: 111.8328 cm^3
• 极化性: 43.16868 Å^3
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.84
• LOG S: -4.23
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 5