5-(methoxymethyl)-N-[1-(thian-4-yl)piperidin-4-yl]furan-2-carboxamide

• ChemBase编号: 500617
• 分子式: C17H26N2O3S
• 平均质量: 338.46494
• 单一同位素质量: 338.1664137
• SMILES: c1(C(=O)NC2CCN(CC2)C2CCSCC2)oc(cc1)COC
• Canonical SMILES: COCc1ccc(o1)C(=O)NC1CCN(CC1)C1CCSCC1
• InChI: InChI=1S/C17H26N2O3S/c1-21-12-15-2-3-16(22-15)17(20)18-13-4-8-19(9-5-13)14-6-10-23-11-7-14/h2-3,13-14H,4-12H2,1H3,(H,18,20)
• InChIKey: HEMKCQZPRLOGLK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.988164
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -2.5441754
• LogD (pH = 7.4): -1.119367
• Log P: 0.78305304
• 摩尔折射率: 93.7728 cm^3
• 极化性: 35.96547 Å^3
• 极化表面积: 54.71 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: 1.06
• LOG S: -2.57
• 极化表面积: 54.71 Å^2
• 可自由旋转的化学键: 5