3-(1H-pyrazol-4-yl)-N-[1-(thian-4-yl)piperidin-4-yl]benzamide

• ChemBase编号: 718733
• 分子式: C20H26N4OS
• 平均质量: 370.51164
• 单一同位素质量: 370.18273247
• SMILES: C(=O)(NC1CCN(CC1)C1CCSCC1)c1cc(c2c[nH]nc2)ccc1
• Canonical SMILES: O=C(c1cccc(c1)c1c[nH]nc1)NC1CCN(CC1)C1CCSCC1
• InChI: InChI=1S/C20H26N4OS/c25-20(16-3-1-2-15(12-16)17-13-21-22-14-17)23-18-4-8-24(9-5-18)19-6-10-26-11-7-19/h1-3,12-14,18-19H,4-11H2,(H,21,22)(H,23,25)
• InChIKey: SEEDGFCUFRZZTH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(1H-pyrazol-4-yl)-N-[1-(thian-4-yl)piperidin-4-yl]benzamide
• IUPAC传统名: 3-(1H-pyrazol-4-yl)-N-[1-(thian-4-yl)piperidin-4-yl]benzamide
• 别名: 3-(1H-pyrazol-4-yl)-N-[1-(tetrahydro-2H-thiopyran-4-yl)piperidin-4-yl]benzamide

理论计算性质

JChem

• Acid pKa: 14.438583
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -1.477436
• LogD (pH = 7.4): -0.113351546
• Log P: 1.8784379
• 摩尔折射率: 108.7609 cm^3
• 极化性: 42.474884 Å^3
• 极化表面积: 61.02 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: 2
• Log P: 2.12
• LOG S: -3.71
• 极化表面积: 61.02 Å^2
• 可自由旋转的化学键: 4