2-[(3-fluorophenyl)methyl]-6-methyl-1-[3-(morpholin-4-yl)propyl]-4-oxo-N-(oxolan-2-ylmethyl)-1,4-dihydropyridine-3-carboxamide

• ChemBase编号: 401201
• 分子式: C26H34FN3O4
• 平均质量: 471.5642632
• 单一同位素质量: 471.2533348
• SMILES: c1(c(n(c(cc1=O)C)CCCN1CCOCC1)Cc1cc(F)ccc1)C(=O)NCC1OCCC1
• Canonical SMILES: Fc1cccc(c1)Cc1c(C(=O)NCC2CCCO2)c(=O)cc(n1CCCN1CCOCC1)C
• InChI: InChI=1S/C26H34FN3O4/c1-19-15-24(31)25(26(32)28-18-22-7-3-12-34-22)23(17-20-5-2-6-21(27)16-20)30(19)9-4-8-29-10-13-33-14-11-29/h2,5-6,15-16,22H,3-4,7-14,17-18H2,1H3,(H,28,32)
• InChIKey: QGBLWMSCFYUKRY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(3-fluorophenyl)methyl]-6-methyl-1-[3-(morpholin-4-yl)propyl]-4-oxo-N-(oxolan-2-ylmethyl)-1,4-dihydropyridine-3-carboxamide
• IUPAC传统名: 2-[(3-fluorophenyl)methyl]-6-methyl-1-[3-(morpholin-4-yl)propyl]-4-oxo-N-(oxolan-2-ylmethyl)pyridine-3-carboxamide
• 别名: 2-(3-fluorobenzyl)-6-methyl-1-[3-(4-morpholinyl)propyl]-4-oxo-N-(tetrahydro-2-furanylmethyl)-1,4-dihydro-3-pyridinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.64565
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.0550855
• LogD (pH = 7.4): 2.085007
• Log P: 2.1426427
• 摩尔折射率: 132.3916 cm^3
• 极化性: 49.499454 Å^3
• 极化表面积: 71.11 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.73
• LOG S: -3.58
• 极化表面积: 72.8 Å^2
• 可自由旋转的化学键: 9