N-(3,4-dihydro-1H-2-benzopyran-1-ylmethyl)-1-(2-methylpropyl)-4-oxo-5-(piperidine-1-carbonyl)-1,4-dihydropyridine-3-carboxamide

• ChemBase编号: 664631
• 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)CC(C)C)C(=O)NCC1c2c(CCO1)cccc2)C(=O)N1CCCCC1
• Canonical SMILES: CC(Cn1cc(C(=O)NCC2OCCc3c2cccc3)c(=O)c(c1)C(=O)N1CCCCC1)C
• InChI: InChI=1S/C26H33N3O4/c1-18(2)15-28-16-21(24(30)22(17-28)26(32)29-11-6-3-7-12-29)25(31)27-14-23-20-9-5-4-8-19(20)10-13-33-23/h4-5,8-9,16-18,23H,3,6-7,10-15H2,1-2H3,(H,27,31)
• InChIKey: DLIKLHVJSGNBFH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3,4-dihydro-1H-2-benzopyran-1-ylmethyl)-1-(2-methylpropyl)-4-oxo-5-(piperidine-1-carbonyl)-1,4-dihydropyridine-3-carboxamide
• IUPAC传统名: N-(3,4-dihydro-1H-2-benzopyran-1-ylmethyl)-1-(2-methylpropyl)-4-oxo-5-(piperidine-1-carbonyl)pyridine-3-carboxamide
• 别名: N-(3,4-dihydro-1H-isochromen-1-ylmethyl)-1-isobutyl-4-oxo-5-(1-piperidinylcarbonyl)-1,4-dihydro-3-pyridinecarboxamide

理论计算性质

JChem

• LogD (pH = 5.5): 2.7602506
• LogD (pH = 7.4): 2.7602513
• Log P: 2.7602513
• 摩尔折射率: 127.9163 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: 6
• 里宾斯基五规则: true
• Acid pKa: 15.257057
• 质子受体: 5
• 质子供体: 1

Provided by Chembridge

• Log P: 1.4
• LOG S: -5.79
• 极化表面积: 80.64 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 4
• 质子供体: 1