4-(1H-imidazol-1-yl)-N-[1-(thian-4-yl)piperidin-4-yl]benzamide

• ChemBase编号: 741172
• 分子式: C20H26N4OS
• 平均质量: 370.51164
• 单一同位素质量: 370.18273247
• SMILES: n1(cncc1)c1ccc(C(=O)NC2CCN(CC2)C2CCSCC2)cc1
• Canonical SMILES: O=C(c1ccc(cc1)n1cncc1)NC1CCN(CC1)C1CCSCC1
• InChI: InChI=1S/C20H26N4OS/c25-20(16-1-3-18(4-2-16)24-12-9-21-15-24)22-17-5-10-23(11-6-17)19-7-13-26-14-8-19/h1-4,9,12,15,17,19H,5-8,10-11,13-14H2,(H,22,25)
• InChIKey: WJBBSWGQNGKLNG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.60867
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -2.1485953
• LogD (pH = 7.4): -0.36538082
• Log P: 1.690193
• 摩尔折射率: 117.8857 cm^3
• 极化性: 41.79533 Å^3
• 极化表面积: 50.16 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: 1.83
• LOG S: -3.46
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 4