3-(4-benzylpiperidine-1-carbonyl)-2-ethyl-6-methyl-1-[2-(piperidin-1-yl)ethyl]-1,4-dihydropyridin-4-one

• ChemBase编号: 383691
• 分子式: C28H39N3O2
• 平均质量: 449.62816
• 单一同位素质量: 449.3042275
• SMILES: c1(c(n(c(cc1=O)C)CCN1CCCCC1)CC)C(=O)N1CCC(Cc2ccccc2)CC1
• Canonical SMILES: CCc1c(c(=O)cc(n1CCN1CCCCC1)C)C(=O)N1CCC(CC1)Cc1ccccc1
• InChI: InChI=1S/C28H39N3O2/c1-3-25-27(26(32)20-22(2)31(25)19-18-29-14-8-5-9-15-29)28(33)30-16-12-24(13-17-30)21-23-10-6-4-7-11-23/h4,6-7,10-11,20,24H,3,5,8-9,12-19,21H2,1-2H3
• InChIKey: ZYUXSUDGVHFAPI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(4-benzylpiperidine-1-carbonyl)-2-ethyl-6-methyl-1-[2-(piperidin-1-yl)ethyl]-1,4-dihydropyridin-4-one
• IUPAC传统名: 3-(4-benzylpiperidine-1-carbonyl)-2-ethyl-6-methyl-1-[2-(piperidin-1-yl)ethyl]pyridin-4-one
• 别名: 3-[(4-benzyl-1-piperidinyl)carbonyl]-2-ethyl-6-methyl-1-[2-(1-piperidinyl)ethyl]-4(1H)-pyridinone

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.7413099
• LogD (pH = 7.4): 3.5153437
• Log P: 4.3958883
• 摩尔折射率: 138.3109 cm^3
• 极化性: 52.05401 Å^3
• 极化表面积: 43.86 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.23
• LOG S: -4.6
• 极化表面积: 45.55 Å^2
• 可自由旋转的化学键: 6