3-(4-benzylpiperazine-1-carbonyl)-6-methyl-1-(oxolan-2-ylmethyl)-2-(2-phenylethyl)-1,4-dihydropyridin-4-one

• ChemBase编号: 639145
• 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)CC1OCCC1)CCc1ccccc1)C(=O)N1CCN(Cc2ccccc2)CC1
• Canonical SMILES: O=c1cc(C)n(c(c1C(=O)N1CCN(CC1)Cc1ccccc1)CCc1ccccc1)CC1CCCO1
• InChI: InChI=1S/C31H37N3O3/c1-24-21-29(35)30(31(36)33-18-16-32(17-19-33)22-26-11-6-3-7-12-26)28(15-14-25-9-4-2-5-10-25)34(24)23-27-13-8-20-37-27/h2-7,9-12,21,27H,8,13-20,22-23H2,1H3
• InChIKey: VRCADXRZBSJROG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(4-benzylpiperazine-1-carbonyl)-6-methyl-1-(oxolan-2-ylmethyl)-2-(2-phenylethyl)-1,4-dihydropyridin-4-one
• IUPAC传统名: 3-(4-benzylpiperazine-1-carbonyl)-6-methyl-1-(oxolan-2-ylmethyl)-2-(2-phenylethyl)pyridin-4-one
• 别名: 3-[(4-benzyl-1-piperazinyl)carbonyl]-6-methyl-2-(2-phenylethyl)-1-(tetrahydro-2-furanylmethyl)-4(1H)-pyridinone

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.4222298
• LogD (pH = 7.4): 4.3375683
• Log P: 4.3796744
• 摩尔折射率: 150.3766 cm^3
• 极化性: 56.809998 Å^3
• 极化表面积: 53.09 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.02
• LOG S: -4.54
• 极化表面积: 54.78 Å^2
• 可自由旋转的化学键: 8