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

• ChemBase编号: 539542
• 分子式: C21H27N3O3
• 平均质量: 369.45738
• 单一同位素质量: 369.20524174
• SMILES: c1(C(=O)N(C2CN(CCc3ccccc3)CCC2)C)cc(=O)c(c[nH]1)OC
• Canonical SMILES: COc1c[nH]c(cc1=O)C(=O)N(C1CCCN(C1)CCc1ccccc1)C
• InChI: InChI=1S/C21H27N3O3/c1-23(21(26)18-13-19(25)20(27-2)14-22-18)17-9-6-11-24(15-17)12-10-16-7-4-3-5-8-16/h3-5,7-8,13-14,17H,6,9-12,15H2,1-2H3,(H,22,25)
• InChIKey: MEIOTQSGXWXQLI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methoxy-N-methyl-4-oxo-N-[1-(2-phenylethyl)piperidin-3-yl]-1,4-dihydropyridine-2-carboxamide
• IUPAC传统名: 5-methoxy-N-methyl-4-oxo-N-[1-(2-phenylethyl)piperidin-3-yl]-1H-pyridine-2-carboxamide
• 别名: 5-methoxy-N-methyl-4-oxo-N-[1-(2-phenylethyl)-3-piperidinyl]-1,4-dihydro-2-pyridinecarboxamide

理论计算性质

JChem

• Acid pKa: 9.265614
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.47763786
• LogD (pH = 7.4): 1.2690499
• Log P: 1.6882613
• 摩尔折射率: 107.8538 cm^3
• 极化性: 40.57052 Å^3
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.52
• LOG S: -2.34
• 极化表面积: 65.64 Å^2
• 可自由旋转的化学键: 6