1-(cyclohexylmethyl)-3-[4-(2-fluorophenyl)piperazine-1-carbonyl]-2-(methoxymethyl)-6-methyl-1,4-dihydropyridin-4-one

• ChemBase编号: 334033
• 分子式: C26H34FN3O3
• 平均质量: 455.5648632
• 单一同位素质量: 455.25842018
• SMILES: c1(c(n(c(cc1=O)C)CC1CCCCC1)COC)C(=O)N1CCN(c2c(F)cccc2)CC1
• Canonical SMILES: COCc1c(c(=O)cc(n1CC1CCCCC1)C)C(=O)N1CCN(CC1)c1ccccc1F
• InChI: InChI=1S/C26H34FN3O3/c1-19-16-24(31)25(23(18-33-2)30(19)17-20-8-4-3-5-9-20)26(32)29-14-12-28(13-15-29)22-11-7-6-10-21(22)27/h6-7,10-11,16,20H,3-5,8-9,12-15,17-18H2,1-2H3
• InChIKey: OPHSPTITBURAMA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(cyclohexylmethyl)-3-[4-(2-fluorophenyl)piperazine-1-carbonyl]-2-(methoxymethyl)-6-methyl-1,4-dihydropyridin-4-one
• IUPAC传统名: 1-(cyclohexylmethyl)-3-[4-(2-fluorophenyl)piperazine-1-carbonyl]-2-(methoxymethyl)-6-methylpyridin-4-one
• 别名: 1-(cyclohexylmethyl)-3-{[4-(2-fluorophenyl)-1-piperazinyl]carbonyl}-2-(methoxymethyl)-6-methyl-4(1H)-pyridinone

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.8800383
• LogD (pH = 7.4): 3.8800392
• Log P: 3.8800392
• 摩尔折射率: 131.0441 cm^3
• 极化性: 48.41133 Å^3
• 极化表面积: 53.09 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.5
• LOG S: -4.91
• 极化表面积: 54.78 Å^2
• 可自由旋转的化学键: 5