N-[1-(2,3-dihydro-1H-inden-2-yl)piperidin-3-yl]-5-methoxy-N-methyl-4-oxo-1,4-dihydropyridine-2-carboxamide

• ChemBase编号: 829869
• 分子式: C22H27N3O3
• 平均质量: 381.46808
• 单一同位素质量: 381.20524174
• SMILES: c1(C(=O)N(C2CN(C3Cc4c(C3)cccc4)CCC2)C)cc(=O)c(c[nH]1)OC
• Canonical SMILES: COc1c[nH]c(cc1=O)C(=O)N(C1CCCN(C1)C1Cc2c(C1)cccc2)C
• InChI: InChI=1S/C22H27N3O3/c1-24(22(27)19-12-20(26)21(28-2)13-23-19)17-8-5-9-25(14-17)18-10-15-6-3-4-7-16(15)11-18/h3-4,6-7,12-13,17-18H,5,8-11,14H2,1-2H3,(H,23,26)
• InChIKey: BJCXXIFFKVBNOA-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]-5-methoxy-N-methyl-4-oxo-1,4-dihydropyridine-2-carboxamide
• IUPAC传统名: N-[1-(2,3-dihydro-1H-inden-2-yl)piperidin-3-yl]-5-methoxy-N-methyl-4-oxo-1H-pyridine-2-carboxamide
• 别名: N-[1-(2,3-dihydro-1H-inden-2-yl)-3-piperidinyl]-5-methoxy-N-methyl-4-oxo-1,4-dihydro-2-pyridinecarboxamide

理论计算性质

JChem

• Acid pKa: 9.281945
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.62775755
• LogD (pH = 7.4): 1.140937
• Log P: 1.7598463
• 摩尔折射率: 110.8336 cm^3
• 极化性: 41.605007 Å^3
• 极化表面积: 61.88 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: 0.83
• LOG S: -2.69
• 极化表面积: 65.64 Å^2
• 可自由旋转的化学键: 4