2-(methoxymethyl)-6-methyl-1-(naphthalen-1-ylmethyl)-3-[4-(1,2,3,4-tetrahydronaphthalen-2-yl)piperazine-1-carbonyl]-1,4-dihydropyridin-4-one

• ChemBase编号: 433720
• 分子式: C34H37N3O3
• 平均质量: 535.67588
• 单一同位素质量: 535.28349206
• SMILES: c1(c(n(c(cc1=O)C)Cc1c2c(ccc1)cccc2)COC)C(=O)N1CCN(C2Cc3c(CC2)cccc3)CC1
• Canonical SMILES: COCc1n(Cc2cccc3c2cccc3)c(C)cc(=O)c1C(=O)N1CCN(CC1)C1CCc2c(C1)cccc2
• InChI: InChI=1S/C34H37N3O3/c1-24-20-32(38)33(31(23-40-2)37(24)22-28-12-7-11-26-9-5-6-13-30(26)28)34(39)36-18-16-35(17-19-36)29-15-14-25-8-3-4-10-27(25)21-29/h3-13,20,29H,14-19,21-23H2,1-2H3
• InChIKey: DLWZCCCWFDQGJP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(methoxymethyl)-6-methyl-1-(naphthalen-1-ylmethyl)-3-[4-(1,2,3,4-tetrahydronaphthalen-2-yl)piperazine-1-carbonyl]-1,4-dihydropyridin-4-one
• IUPAC传统名: 2-(methoxymethyl)-6-methyl-1-(naphthalen-1-ylmethyl)-3-[4-(1,2,3,4-tetrahydronaphthalen-2-yl)piperazine-1-carbonyl]pyridin-4-one
• 别名: 2-(methoxymethyl)-6-methyl-1-(1-naphthylmethyl)-3-{[4-(1,2,3,4-tetrahydro-2-naphthalenyl)-1-piperazinyl]carbonyl}-4(1H)-pyridinone

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.3773625
• LogD (pH = 7.4): 4.8196507
• Log P: 5.003242
• 摩尔折射率: 162.5954 cm^3
• 极化性: 62.42454 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: false

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 4.7
• LOG S: -4.64
• 极化表面积: 54.78 Å^2
• 可自由旋转的化学键: 5