3-(2-{4-[(3-methylphenyl)sulfanyl]piperidin-1-yl}-2-oxoethyl)-2,3-dihydro-1H-isoindol-1-one

• ChemBase编号: 660496
• 分子式: C22H24N2O2S
• 平均质量: 380.50316
• 单一同位素质量: 380.15584902
• SMILES: C1(=O)NC(CC(=O)N2CCC(Sc3cc(ccc3)C)CC2)c2c1cccc2
• Canonical SMILES: Cc1cccc(c1)SC1CCN(CC1)C(=O)CC1NC(=O)c2c1cccc2
• InChI: InChI=1S/C22H24N2O2S/c1-15-5-4-6-17(13-15)27-16-9-11-24(12-10-16)21(25)14-20-18-7-2-3-8-19(18)22(26)23-20/h2-8,13,16,20H,9-12,14H2,1H3,(H,23,26)
• InChIKey: XTOJELKXXHDDGK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-{4-[(3-methylphenyl)sulfanyl]piperidin-1-yl}-2-oxoethyl)-2,3-dihydro-1H-isoindol-1-one
• IUPAC传统名: 3-(2-{4-[(3-methylphenyl)sulfanyl]piperidin-1-yl}-2-oxoethyl)-2,3-dihydroisoindol-1-one
• 别名: 3-(2-{4-[(3-methylphenyl)thio]piperidin-1-yl}-2-oxoethyl)isoindolin-1-one

理论计算性质

JChem

• Acid pKa: 14.245772
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.957927
• LogD (pH = 7.4): 2.9579272
• Log P: 2.9579272
• 摩尔折射率: 110.077 cm^3
• 极化性: 42.041332 Å^3
• 极化表面积: 49.41 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: 2
• 质子供体: 1
• Log P: 3.07
• LOG S: -4.6
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 4