N-(1-cycloheptylpiperidin-3-yl)-2-(7-methyl-2-oxo-2H-chromen-4-yl)acetamide

• ChemBase编号: 652100
• 分子式: C24H32N2O3
• 平均质量: 396.52248
• 单一同位素质量: 396.24129289
• SMILES: c1(c2c(oc(=O)c1)cc(cc2)C)CC(=O)NC1CN(C2CCCCCC2)CCC1
• Canonical SMILES: O=C(Cc1cc(=O)oc2c1ccc(c2)C)NC1CCCN(C1)C1CCCCCC1
• InChI: InChI=1S/C24H32N2O3/c1-17-10-11-21-18(15-24(28)29-22(21)13-17)14-23(27)25-19-7-6-12-26(16-19)20-8-4-2-3-5-9-20/h10-11,13,15,19-20H,2-9,12,14,16H2,1H3,(H,25,27)
• InChIKey: NDGOOLZOPYHGBL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-cycloheptylpiperidin-3-yl)-2-(7-methyl-2-oxo-2H-chromen-4-yl)acetamide
• IUPAC传统名: N-(1-cycloheptylpiperidin-3-yl)-2-(7-methyl-2-oxochromen-4-yl)acetamide
• 别名: N-(1-cycloheptyl-3-piperidinyl)-2-(7-methyl-2-oxo-2H-chromen-4-yl)acetamide

理论计算性质

JChem

• Acid pKa: 15.531613
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.46323583
• LogD (pH = 7.4): 1.6920153
• Log P: 3.8652842
• 摩尔折射率: 114.7026 cm^3
• 极化性: 44.52066 Å^3
• 极化表面积: 58.64 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: 4
• 质子供体: 1
• Log P: 3.97
• LOG S: -4.48
• 极化表面积: 62.55 Å^2
• 可自由旋转的化学键: 4