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

• ChemBase编号: 501874
• 分子式: C26H33N3O4
• 平均质量: 451.55792
• 单一同位素质量: 451.24710655
• SMILES: c1(c(=O)c(cn(c1)C(C)C)C(=O)NCC1c2c(CCO1)cccc2)C(=O)N1CCC(CC1)C
• Canonical SMILES: CC1CCN(CC1)C(=O)c1cn(cc(c1=O)C(=O)NCC1OCCc2c1cccc2)C(C)C
• InChI: InChI=1S/C26H33N3O4/c1-17(2)29-15-21(24(30)22(16-29)26(32)28-11-8-18(3)9-12-28)25(31)27-14-23-20-7-5-4-6-19(20)10-13-33-23/h4-7,15-18,23H,8-14H2,1-3H3,(H,27,31)
• InChIKey: ARGYIUINLFNOLZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3,4-dihydro-1H-2-benzopyran-1-ylmethyl)-5-(4-methylpiperidine-1-carbonyl)-4-oxo-1-(propan-2-yl)-1,4-dihydropyridine-3-carboxamide
• IUPAC传统名: N-(3,4-dihydro-1H-2-benzopyran-1-ylmethyl)-1-isopropyl-5-(4-methylpiperidine-1-carbonyl)-4-oxopyridine-3-carboxamide
• 别名: N-(3,4-dihydro-1H-isochromen-1-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: 15.152636
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.5763495
• LogD (pH = 7.4): 2.5763502
• Log P: 2.5763502
• 摩尔折射率: 127.8881 cm^3
• 极化性: 48.7321 Å^3
• 极化表面积: 78.95 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: 4
• 质子供体: 1
• Log P: 1.3
• LOG S: -6.15
• 极化表面积: 80.64 Å^2
• 可自由旋转的化学键: 4