5-(oxolan-2-yl)-N-[1-(thian-4-yl)piperidin-4-yl]thiophene-2-carboxamide

• ChemBase编号: 750718
• 分子式: C19H28N2O2S2
• 平均质量: 380.56782
• 单一同位素质量: 380.15922015
• SMILES: s1c(C(=O)NC2CCN(CC2)C2CCSCC2)ccc1C1OCCC1
• Canonical SMILES: O=C(c1ccc(s1)C1CCCO1)NC1CCN(CC1)C1CCSCC1
• InChI: InChI=1S/C19H28N2O2S2/c22-19(18-4-3-17(25-18)16-2-1-11-23-16)20-14-5-9-21(10-6-14)15-7-12-24-13-8-15/h3-4,14-16H,1-2,5-13H2,(H,20,22)
• InChIKey: ZREQURYPFMOTSL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(oxolan-2-yl)-N-[1-(thian-4-yl)piperidin-4-yl]thiophene-2-carboxamide
• IUPAC传统名: 5-(oxolan-2-yl)-N-[1-(thian-4-yl)piperidin-4-yl]thiophene-2-carboxamide
• 别名: 5-(tetrahydrofuran-2-yl)-N-[1-(tetrahydro-2H-thiopyran-4-yl)piperidin-4-yl]thiophene-2-carboxamide

理论计算性质

JChem

• Acid pKa: 13.999145
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.0226576
• LogD (pH = 7.4): 0.38411015
• Log P: 2.3136907
• 摩尔折射率: 105.3896 cm^3
• 极化性: 40.713707 Å^3
• 极化表面积: 41.57 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: 1
• Log P: 1.87
• LOG S: -3.57
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 4