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

• ChemBase编号: 437048
• 分子式: C26H30N4O2
• 平均质量: 430.542
• 单一同位素质量: 430.23687622
• SMILES: c1(c(n(c(cc1=O)C)Cc1ncccc1)CCc1ccccc1)C(=O)N1CCN(CC1)C
• Canonical SMILES: CN1CCN(CC1)C(=O)c1c(=O)cc(n(c1CCc1ccccc1)Cc1ccccn1)C
• InChI: InChI=1S/C26H30N4O2/c1-20-18-24(31)25(26(32)29-16-14-28(2)15-17-29)23(12-11-21-8-4-3-5-9-21)30(20)19-22-10-6-7-13-27-22/h3-10,13,18H,11-12,14-17,19H2,1-2H3
• InChIKey: ZBHQOLWPJBNGTH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-methyl-3-(4-methylpiperazine-1-carbonyl)-2-(2-phenylethyl)-1-(pyridin-2-ylmethyl)-1,4-dihydropyridin-4-one
• IUPAC传统名: 6-methyl-3-(4-methylpiperazine-1-carbonyl)-2-(2-phenylethyl)-1-(pyridin-2-ylmethyl)pyridin-4-one
• 别名: 6-methyl-3-[(4-methyl-1-piperazinyl)carbonyl]-2-(2-phenylethyl)-1-(2-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): 1.9112136
• LogD (pH = 7.4): 2.7885323
• Log P: 2.824885
• 摩尔折射率: 129.4428 cm^3
• 极化性: 48.577408 Å^3
• 极化表面积: 56.75 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: 1.13
• LOG S: -3.3
• 极化表面积: 58.44 Å^2
• 可自由旋转的化学键: 6