N-[1-(2,3-dihydro-1H-inden-2-yl)piperidin-3-yl]-N-methyl-4-oxo-4H-chromene-2-carboxamide

• ChemBase编号: 575316
• 分子式: C25H26N2O3
• 平均质量: 402.48554
• 单一同位素质量: 402.1943427
• SMILES: c1(C(=O)N(C2CN(C3Cc4c(C3)cccc4)CCC2)C)cc(=O)c2c(o1)cccc2
• Canonical SMILES: CN(C(=O)c1cc(=O)c2c(o1)cccc2)C1CCCN(C1)C1Cc2c(C1)cccc2
• InChI: InChI=1S/C25H26N2O3/c1-26(25(29)24-15-22(28)21-10-4-5-11-23(21)30-24)19-9-6-12-27(16-19)20-13-17-7-2-3-8-18(17)14-20/h2-5,7-8,10-11,15,19-20H,6,9,12-14,16H2,1H3
• InChIKey: RQCCJWHTHXQRDR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(2,3-dihydro-1H-inden-2-yl)piperidin-3-yl]-N-methyl-4-oxo-4H-chromene-2-carboxamide
• IUPAC传统名: N-[1-(2,3-dihydro-1H-inden-2-yl)piperidin-3-yl]-N-methyl-4-oxochromene-2-carboxamide
• 别名: N-[1-(2,3-dihydro-1H-inden-2-yl)-3-piperidinyl]-N-methyl-4-oxo-4H-chromene-2-carboxamide

理论计算性质

JChem

• Acid pKa: 14.106169
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.98319435
• LogD (pH = 7.4): 2.7547133
• Log P: 3.5345156
• 摩尔折射率: 117.7867 cm^3
• 极化性: 44.74049 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: 2.96
• LOG S: -4.24
• 极化表面积: 53.76 Å^2
• 可自由旋转的化学键: 3