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

• ChemBase编号: 473228
• 分子式: C30H41N3O3
• 平均质量: 491.66484
• 单一同位素质量: 491.31479219
• SMILES: c1(c(n(c(cc1=O)C)CC1CCCCC1)COC)C(=O)N1CCN(C2Cc3c(CC2)cccc3)CC1
• Canonical SMILES: COCc1c(c(=O)cc(n1CC1CCCCC1)C)C(=O)N1CCN(CC1)C1CCc2c(C1)cccc2
• InChI: InChI=1S/C30H41N3O3/c1-22-18-28(34)29(27(21-36-2)33(22)20-23-8-4-3-5-9-23)30(35)32-16-14-31(15-17-32)26-13-12-24-10-6-7-11-25(24)19-26/h6-7,10-11,18,23,26H,3-5,8-9,12-17,19-21H2,1-2H3
• InChIKey: WPQRUECXYXHMAT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(cyclohexylmethyl)-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-(cyclohexylmethyl)-2-(methoxymethyl)-6-methyl-3-[4-(1,2,3,4-tetrahydronaphthalen-2-yl)piperazine-1-carbonyl]pyridin-4-one
• 别名: 1-(cyclohexylmethyl)-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): 2.777696
• LogD (pH = 7.4): 4.219984
• Log P: 4.4035754
• 摩尔折射率: 147.2776 cm^3
• 极化性: 55.610725 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: 3.36
• LOG S: -4.59
• 极化表面积: 54.78 Å^2
• 可自由旋转的化学键: 5