2-(2-{4-[(4-methylphenyl)sulfanyl]piperidin-1-yl}-2-oxoethyl)-1,2-dihydrophthalazin-1-one

• ChemBase编号: 697120
• 分子式: C22H23N3O2S
• 平均质量: 393.50192
• 单一同位素质量: 393.15109799
• SMILES: n1(c(=O)c2c(cn1)cccc2)CC(=O)N1CCC(Sc2ccc(cc2)C)CC1
• Canonical SMILES: Cc1ccc(cc1)SC1CCN(CC1)C(=O)Cn1ncc2c(c1=O)cccc2
• InChI: InChI=1S/C22H23N3O2S/c1-16-6-8-18(9-7-16)28-19-10-12-24(13-11-19)21(26)15-25-22(27)20-5-3-2-4-17(20)14-23-25/h2-9,14,19H,10-13,15H2,1H3
• InChIKey: MDYKGINGFVFFPC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-{4-[(4-methylphenyl)sulfanyl]piperidin-1-yl}-2-oxoethyl)-1,2-dihydrophthalazin-1-one
• IUPAC传统名: 2-(2-{4-[(4-methylphenyl)sulfanyl]piperidin-1-yl}-2-oxoethyl)phthalazin-1-one
• 别名: 2-(2-{4-[(4-methylphenyl)thio]-1-piperidinyl}-2-oxoethyl)-1(2H)-phthalazinone

理论计算性质

JChem

• Acid pKa: 15.614425
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.075923
• LogD (pH = 7.4): 3.075923
• Log P: 3.075923
• 摩尔折射率: 114.1939 cm^3
• 极化性: 42.75946 Å^3
• 极化表面积: 52.98 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: 3
• 质子供体: 0
• Log P: 3.48
• LOG S: -5.04
• 极化表面积: 55.2 Å^2
• 可自由旋转的化学键: 4