2-methyl-4-{3-[4-(methylsulfanyl)benzoyl]piperidine-1-carbonyl}-1,2-dihydrophthalazin-1-one

• ChemBase编号: 839802
• 分子式: C23H23N3O3S
• 平均质量: 421.51202
• 单一同位素质量: 421.14601261
• SMILES: c1(nn(c(=O)c2c1cccc2)C)C(=O)N1CC(C(=O)c2ccc(SC)cc2)CCC1
• Canonical SMILES: CSc1ccc(cc1)C(=O)C1CCCN(C1)C(=O)c1nn(C)c(=O)c2c1cccc2
• InChI: InChI=1S/C23H23N3O3S/c1-25-22(28)19-8-4-3-7-18(19)20(24-25)23(29)26-13-5-6-16(14-26)21(27)15-9-11-17(30-2)12-10-15/h3-4,7-12,16H,5-6,13-14H2,1-2H3
• InChIKey: KCKZSMJDTVRQFX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-4-{3-[4-(methylsulfanyl)benzoyl]piperidine-1-carbonyl}-1,2-dihydrophthalazin-1-one
• IUPAC传统名: 2-methyl-4-{3-[4-(methylsulfanyl)benzoyl]piperidine-1-carbonyl}phthalazin-1-one
• 别名: 2-methyl-4-({3-[4-(methylthio)benzoyl]-1-piperidinyl}carbonyl)-1(2H)-phthalazinone

理论计算性质

JChem

• Acid pKa: 16.390236
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.270188
• LogD (pH = 7.4): 3.270188
• Log P: 3.270188
• 摩尔折射率: 119.1074 cm^3
• 极化性: 44.730206 Å^3
• 极化表面积: 70.05 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.34
• LOG S: -5.14
• 极化表面积: 72.27 Å^2
• 可自由旋转的化学键: 3