6-methyl-2-(2-phenylethyl)-3-(4-propylpiperazine-1-carbonyl)-1-(pyridin-4-ylmethyl)-1,4-dihydropyridin-4-one

• ChemBase编号: 745569
• 分子式: C28H34N4O2
• 平均质量: 458.59516
• 单一同位素质量: 458.26817635
• SMILES: c1(c(n(c(cc1=O)C)Cc1ccncc1)CCc1ccccc1)C(=O)N1CCN(CC1)CCC
• Canonical SMILES: CCCN1CCN(CC1)C(=O)c1c(=O)cc(n(c1CCc1ccccc1)Cc1ccncc1)C
• InChI: InChI=1S/C28H34N4O2/c1-3-15-30-16-18-31(19-17-30)28(34)27-25(10-9-23-7-5-4-6-8-23)32(22(2)20-26(27)33)21-24-11-13-29-14-12-24/h4-8,11-14,20H,3,9-10,15-19,21H2,1-2H3
• InChIKey: LCLBQGLRRPXDTH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-methyl-2-(2-phenylethyl)-3-(4-propylpiperazine-1-carbonyl)-1-(pyridin-4-ylmethyl)-1,4-dihydropyridin-4-one
• IUPAC传统名: 6-methyl-2-(2-phenylethyl)-3-(4-propylpiperazine-1-carbonyl)-1-(pyridin-4-ylmethyl)pyridin-4-one
• 别名: 6-methyl-2-(2-phenylethyl)-3-[(4-propyl-1-piperazinyl)carbonyl]-1-(4-pyridinylmethyl)-4(1H)-pyridinone

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.1788204
• LogD (pH = 7.4): 3.5010872
• Log P: 3.6227434
• 摩尔折射率: 139.2376 cm^3
• 极化性: 52.263805 Å^3
• 极化表面积: 56.75 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: 2.19
• LOG S: -3.64
• 极化表面积: 58.44 Å^2
• 可自由旋转的化学键: 6