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

• ChemBase编号: 359457
• 分子式: C22H21N3O3S
• 平均质量: 407.48544
• 单一同位素质量: 407.13036255
• SMILES: c1(n[nH]c(=O)c2c1cccc2)C(=O)N1CC(C(=O)c2ccc(SC)cc2)CCC1
• Canonical SMILES: CSc1ccc(cc1)C(=O)C1CCCN(C1)C(=O)c1n[nH]c(=O)c2c1cccc2
• InChI: InChI=1S/C22H21N3O3S/c1-29-16-10-8-14(9-11-16)20(26)15-5-4-12-25(13-15)22(28)19-17-6-2-3-7-18(17)21(27)24-23-19/h2-3,6-11,15H,4-5,12-13H2,1H3,(H,24,27)
• InChIKey: NWZCQQDAWXYWEI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.809573
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.0465102
• LogD (pH = 7.4): 3.0463622
• Log P: 3.0465121
• 摩尔折射率: 114.2107 cm^3
• 极化性: 42.8917 Å^3
• 极化表面积: 78.84 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: 1
• Log P: 2.34
• LOG S: -5.31
• 极化表面积: 83.13 Å^2
• 可自由旋转的化学键: 3