N-{[3-methyl-7-(1-methylpiperidine-2-carbonyl)-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl]methyl}-2H-1,3-benzodioxole-5-carboxamide

• ChemBase编号: 682424
• 分子式: C25H30N4O4
• 平均质量: 450.5301
• 单一同位素质量: 450.22670546
• SMILES: N1(C(=O)C2N(C)CCCC2)Cc2c(c(CNC(=O)c3cc4c(OCO4)cc3)c(nc2)C)CC1
• Canonical SMILES: CN1CCCCC1C(=O)N1CCc2c(C1)cnc(c2CNC(=O)c1ccc2c(c1)OCO2)C
• InChI: InChI=1S/C25H30N4O4/c1-16-20(13-27-24(30)17-6-7-22-23(11-17)33-15-32-22)19-8-10-29(14-18(19)12-26-16)25(31)21-5-3-4-9-28(21)2/h6-7,11-12,21H,3-5,8-10,13-15H2,1-2H3,(H,27,30)
• InChIKey: XJWMYRKAOZODDA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[3-methyl-7-(1-methylpiperidine-2-carbonyl)-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl]methyl}-2H-1,3-benzodioxole-5-carboxamide
• IUPAC传统名: N-{[3-methyl-7-(1-methylpiperidine-2-carbonyl)-6,8-dihydro-5H-2,7-naphthyridin-4-yl]methyl}-2H-1,3-benzodioxole-5-carboxamide
• 别名: N-({3-methyl-7-[(1-methyl-2-piperidinyl)carbonyl]-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl}methyl)-1,3-benzodioxole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 14.524452
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.9066599
• LogD (pH = 7.4): 0.9267681
• Log P: 1.470967
• 摩尔折射率: 124.287 cm^3
• 极化性: 47.62759 Å^3
• 极化表面积: 84.0 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: 6
• 质子供体: 1
• Log P: 1.98
• LOG S: -3.26
• 极化表面积: 84.0 Å^2
• 可自由旋转的化学键: 4