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

• ChemBase编号: 694229
• 分子式: C31H36ClN3O3
• 平均质量: 534.08884
• 单一同位素质量: 533.24451971
• SMILES: c1(c(n(c(cc1=O)C)CCc1cc(Cl)ccc1)COC)C(=O)N1CCN(C2Cc3c(CC2)cccc3)CC1
• Canonical SMILES: COCc1n(CCc2cccc(c2)Cl)c(C)cc(=O)c1C(=O)N1CCN(CC1)C1CCc2c(C1)cccc2
• InChI: InChI=1S/C31H36ClN3O3/c1-22-18-29(36)30(28(21-38-2)35(22)13-12-23-6-5-9-26(32)19-23)31(37)34-16-14-33(15-17-34)27-11-10-24-7-3-4-8-25(24)20-27/h3-9,18-19,27H,10-17,20-21H2,1-2H3
• InChIKey: LWFNITXCCHUXFR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(3-chlorophenyl)ethyl]-2-(methoxymethyl)-6-methyl-3-[4-(1,2,3,4-tetrahydronaphthalen-2-yl)piperazine-1-carbonyl]-1,4-dihydropyridin-4-one
• IUPAC传统名: 1-[2-(3-chlorophenyl)ethyl]-2-(methoxymethyl)-6-methyl-3-[4-(1,2,3,4-tetrahydronaphthalen-2-yl)piperazine-1-carbonyl]pyridin-4-one
• 别名: 1-[2-(3-chlorophenyl)ethyl]-2-(methoxymethyl)-6-methyl-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): 3.2805917
• LogD (pH = 7.4): 4.72288
• Log P: 4.9064713
• 摩尔折射率: 155.705 cm^3
• 极化性: 58.50816 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: false

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.53
• LOG S: -5.73
• 极化表面积: 54.78 Å^2
• 可自由旋转的化学键: 6