1-[2-(2-methoxyphenyl)ethyl]-2,6-dimethyl-3-[4-(1,2,3,4-tetrahydronaphthalen-2-yl)piperazine-1-carbonyl]-1,4-dihydropyridin-4-one

• ChemBase编号: 566568
• 分子式: C31H37N3O3
• 平均质量: 499.64378
• 单一同位素质量: 499.28349206
• SMILES: c1(c(n(c(cc1=O)C)CCc1c(OC)cccc1)C)C(=O)N1CCN(C2Cc3c(CC2)cccc3)CC1
• Canonical SMILES: COc1ccccc1CCn1c(C)cc(=O)c(c1C)C(=O)N1CCN(CC1)C1CCc2c(C1)cccc2
• InChI: InChI=1S/C31H37N3O3/c1-22-20-28(35)30(23(2)34(22)15-14-25-9-6-7-11-29(25)37-3)31(36)33-18-16-32(17-19-33)27-13-12-24-8-4-5-10-26(24)21-27/h4-11,20,27H,12-19,21H2,1-3H3
• InChIKey: ONMFNJKQGCQNBW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(2-methoxyphenyl)ethyl]-2,6-dimethyl-3-[4-(1,2,3,4-tetrahydronaphthalen-2-yl)piperazine-1-carbonyl]-1,4-dihydropyridin-4-one
• IUPAC传统名: 1-[2-(2-methoxyphenyl)ethyl]-2,6-dimethyl-3-[4-(1,2,3,4-tetrahydronaphthalen-2-yl)piperazine-1-carbonyl]pyridin-4-one
• 别名: 1-[2-(2-methoxyphenyl)ethyl]-2,6-dimethyl-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): 2.9226592
• LogD (pH = 7.4): 4.3649473
• Log P: 4.5485387
• 摩尔折射率: 151.0685 cm^3
• 极化性: 56.63842 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: 4
• 质子供体: 0
• Log P: 3.45
• LOG S: -5.46
• 极化表面积: 54.78 Å^2
• 可自由旋转的化学键: 5