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

• ChemBase编号: 361082
• 分子式: C27H37N3O4
• 平均质量: 467.60038
• 单一同位素质量: 467.27840668
• SMILES: c1(c(n(c(cc1=O)C)CC1CCCCC1)COC)C(=O)N1CCN(c2cc(OC)ccc2)CC1
• Canonical SMILES: COCc1c(c(=O)cc(n1CC1CCCCC1)C)C(=O)N1CCN(CC1)c1cccc(c1)OC
• InChI: InChI=1S/C27H37N3O4/c1-20-16-25(31)26(24(19-33-2)30(20)18-21-8-5-4-6-9-21)27(32)29-14-12-28(13-15-29)22-10-7-11-23(17-22)34-3/h7,10-11,16-17,21H,4-6,8-9,12-15,18-19H2,1-3H3
• InChIKey: RKYSWVZWOCPBOE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 3.5793314
• LogD (pH = 7.4): 3.5796618
• Log P: 3.579666
• 摩尔折射率: 137.2909 cm^3
• 极化性: 51.26098 Å^3
• 极化表面积: 62.32 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: 1.66
• LOG S: -4.4
• 极化表面积: 64.01 Å^2
• 可自由旋转的化学键: 5