N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[1-(thiophene-3-carbonyl)piperidin-4-yl]propanamide

• ChemBase编号: 692126
• 分子式: C21H24N2O4S
• 平均质量: 400.49126
• 单一同位素质量: 400.14567826
• SMILES: C(=O)(c1cscc1)N1CCC(CC1)CCC(=O)Nc1cc2c(OCCO2)cc1
• Canonical SMILES: O=C(Nc1ccc2c(c1)OCCO2)CCC1CCN(CC1)C(=O)c1cscc1
• InChI: InChI=1S/C21H24N2O4S/c24-20(22-17-2-3-18-19(13-17)27-11-10-26-18)4-1-15-5-8-23(9-6-15)21(25)16-7-12-28-14-16/h2-3,7,12-15H,1,4-6,8-11H2,(H,22,24)
• InChIKey: CYEBVKXSFSLQAN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[1-(thiophene-3-carbonyl)piperidin-4-yl]propanamide
• IUPAC传统名: N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[1-(thiophene-3-carbonyl)piperidin-4-yl]propanamide
• 别名: N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[1-(3-thienylcarbonyl)-4-piperidinyl]propanamide

理论计算性质

JChem

• Acid pKa: 14.302238
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.7053952
• LogD (pH = 7.4): 2.7053955
• Log P: 2.7053955
• 摩尔折射率: 108.8283 cm^3
• 极化性: 40.97024 Å^3
• 极化表面积: 67.87 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: 4
• 质子供体: 1
• Log P: 2.58
• LOG S: -5.55
• 极化表面积: 67.87 Å^2
• 可自由旋转的化学键: 5