4-methyl-7-{[4-(pyrrolidine-1-carbonyl)piperidin-1-yl]methyl}-2H-chromen-2-one

• ChemBase编号: 638707
• 分子式: C21H26N2O3
• 平均质量: 354.44274
• 单一同位素质量: 354.1943427
• SMILES: c12oc(=O)cc(c1ccc(c2)CN1CCC(C(=O)N2CCCC2)CC1)C
• Canonical SMILES: O=C(N1CCCC1)C1CCN(CC1)Cc1ccc2c(c1)oc(=O)cc2C
• InChI: InChI=1S/C21H26N2O3/c1-15-12-20(24)26-19-13-16(4-5-18(15)19)14-22-10-6-17(7-11-22)21(25)23-8-2-3-9-23/h4-5,12-13,17H,2-3,6-11,14H2,1H3
• InChIKey: DHNDIBVHLVICEX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-methyl-7-{[4-(pyrrolidine-1-carbonyl)piperidin-1-yl]methyl}-2H-chromen-2-one
• IUPAC传统名: 4-methyl-7-{[4-(pyrrolidine-1-carbonyl)piperidin-1-yl]methyl}chromen-2-one
• 别名: 4-methyl-7-{[4-(pyrrolidin-1-ylcarbonyl)piperidin-1-yl]methyl}-2H-chromen-2-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.57363164
• LogD (pH = 7.4): 1.1981652
• Log P: 2.1434686
• 摩尔折射率: 101.9118 cm^3
• 极化性: 39.06858 Å^3
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.4
• LOG S: -3.83
• 极化表面积: 53.76 Å^2
• 可自由旋转的化学键: 3