N-(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)-5-(4-methylpiperidine-1-carbonyl)-4-oxo-1-(propan-2-yl)-1,4-dihydropyridine-3-carboxamide

• ChemBase编号: 582395
• 分子式: C25H31N3O5
• 平均质量: 453.53074
• 单一同位素质量: 453.22637111
• SMILES: c1(c(=O)c(cn(c1)C(C)C)C(=O)NCC1Oc2c(OC1)cccc2)C(=O)N1CCC(CC1)C
• Canonical SMILES: CC1CCN(CC1)C(=O)c1cn(cc(c1=O)C(=O)NCC1COc2c(O1)cccc2)C(C)C
• InChI: InChI=1S/C25H31N3O5/c1-16(2)28-13-19(23(29)20(14-28)25(31)27-10-8-17(3)9-11-27)24(30)26-12-18-15-32-21-6-4-5-7-22(21)33-18/h4-7,13-14,16-18H,8-12,15H2,1-3H3,(H,26,30)
• InChIKey: IGQZJDLQLYJWMY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)-5-(4-methylpiperidine-1-carbonyl)-4-oxo-1-(propan-2-yl)-1,4-dihydropyridine-3-carboxamide
• IUPAC传统名: N-(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)-1-isopropyl-5-(4-methylpiperidine-1-carbonyl)-4-oxopyridine-3-carboxamide
• 别名: N-(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)-1-isopropyl-5-[(4-methyl-1-piperidinyl)carbonyl]-4-oxo-1,4-dihydro-3-pyridinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.908268
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.1738167
• LogD (pH = 7.4): 2.1738174
• Log P: 2.1738174
• 摩尔折射率: 123.9688 cm^3
• 极化性: 47.65699 Å^3
• 极化表面积: 88.18 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.49
• LOG S: -6.15
• 极化表面积: 89.87 Å^2
• 可自由旋转的化学键: 4