N-[1-(thian-4-yl)piperidin-4-yl]-4-(4H-1,2,4-triazol-4-yl)benzamide

• ChemBase编号: 568579
• 分子式: C19H25N5OS
• 平均质量: 371.4997
• 单一同位素质量: 371.17798145
• SMILES: n1(cnnc1)c1ccc(C(=O)NC2CCN(CC2)C2CCSCC2)cc1
• Canonical SMILES: O=C(c1ccc(cc1)n1cnnc1)NC1CCN(CC1)C1CCSCC1
• InChI: InChI=1S/C19H25N5OS/c25-19(15-1-3-17(4-2-15)24-13-20-21-14-24)22-16-5-9-23(10-6-16)18-7-11-26-12-8-18/h1-4,13-14,16,18H,5-12H2,(H,22,25)
• InChIKey: ACVGROLGWIAYQD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(thian-4-yl)piperidin-4-yl]-4-(4H-1,2,4-triazol-4-yl)benzamide
• IUPAC传统名: N-[1-(thian-4-yl)piperidin-4-yl]-4-(1,2,4-triazol-4-yl)benzamide
• 别名: N-[1-(tetrahydro-2H-thiopyran-4-yl)piperidin-4-yl]-4-(4H-1,2,4-triazol-4-yl)benzamide

理论计算性质

JChem

• Acid pKa: 15.53001
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.6344562
• LogD (pH = 7.4): -1.290586
• Log P: 0.7297414
• 摩尔折射率: 118.1019 cm^3
• 极化性: 40.910313 Å^3
• 极化表面积: 63.05 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: 4
• 质子供体: 1
• Log P: 1.18
• LOG S: -2.92
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 4