2-[(3-fluorophenyl)methyl]-6-methyl-3-(4-methylpiperidine-1-carbonyl)-1-[3-(morpholin-4-yl)propyl]-1,4-dihydropyridin-4-one

• ChemBase编号: 513278
• 分子式: C27H36FN3O3
• 平均质量: 469.5914432
• 单一同位素质量: 469.27407025
• SMILES: c1(c(n(c(cc1=O)C)CCCN1CCOCC1)Cc1cc(F)ccc1)C(=O)N1CCC(CC1)C
• Canonical SMILES: CC1CCN(CC1)C(=O)c1c(=O)cc(n(c1Cc1cccc(c1)F)CCCN1CCOCC1)C
• InChI: InChI=1S/C27H36FN3O3/c1-20-7-11-30(12-8-20)27(33)26-24(19-22-5-3-6-23(28)18-22)31(21(2)17-25(26)32)10-4-9-29-13-15-34-16-14-29/h3,5-6,17-18,20H,4,7-16,19H2,1-2H3
• InChIKey: VVBISKLOYKLDMF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(3-fluorophenyl)methyl]-6-methyl-3-(4-methylpiperidine-1-carbonyl)-1-[3-(morpholin-4-yl)propyl]-1,4-dihydropyridin-4-one
• IUPAC传统名: 2-[(3-fluorophenyl)methyl]-6-methyl-3-(4-methylpiperidine-1-carbonyl)-1-[3-(morpholin-4-yl)propyl]pyridin-4-one
• 别名: 2-(3-fluorobenzyl)-6-methyl-3-[(4-methyl-1-piperidinyl)carbonyl]-1-[3-(4-morpholinyl)propyl]-4(1H)-pyridinone

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.9975573
• LogD (pH = 7.4): 3.0274794
• Log P: 3.085115
• 摩尔折射率: 135.7242 cm^3
• 极化性: 50.6262 Å^3
• 极化表面积: 53.09 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.14
• LOG S: -3.39
• 极化表面积: 54.78 Å^2
• 可自由旋转的化学键: 7