1-oxo-2-[2-(piperidin-1-yl)ethyl]-N-(thiolan-3-yl)-2,3-dihydro-1H-isoindole-5-carboxamide

• ChemBase编号: 554061
• 分子式: C20H27N3O2S
• 平均质量: 373.51228
• 单一同位素质量: 373.18239812
• SMILES: C1(=O)N(Cc2c1ccc(C(=O)NC1CCSC1)c2)CCN1CCCCC1
• Canonical SMILES: O=C1N(CCN2CCCCC2)Cc2c1ccc(c2)C(=O)NC1CSCC1
• InChI: InChI=1S/C20H27N3O2S/c24-19(21-17-6-11-26-14-17)15-4-5-18-16(12-15)13-23(20(18)25)10-9-22-7-2-1-3-8-22/h4-5,12,17H,1-3,6-11,13-14H2,(H,21,24)
• InChIKey: WHCUXAGHQDMYOS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-oxo-2-[2-(piperidin-1-yl)ethyl]-N-(thiolan-3-yl)-2,3-dihydro-1H-isoindole-5-carboxamide
• IUPAC传统名: 1-oxo-2-[2-(piperidin-1-yl)ethyl]-N-(thiolan-3-yl)-3H-isoindole-5-carboxamide
• 别名: 1-oxo-2-(2-piperidin-1-ylethyl)-N-(tetrahydro-3-thienyl)isoindoline-5-carboxamide

理论计算性质

JChem

• Acid pKa: 14.270906
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.0837214
• LogD (pH = 7.4): 0.6895497
• Log P: 1.6025856
• 摩尔折射率: 107.3623 cm^3
• 极化性: 40.490414 Å^3
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.4
• LOG S: -3.12
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 5