3-{[2-(pyridin-3-yl)piperidin-1-yl]methyl}-N-(1,3-thiazol-2-yl)benzamide

• ChemBase编号: 737478
• 分子式: C21H22N4OS
• 平均质量: 378.49058
• 单一同位素质量: 378.15143234
• SMILES: N(c1nccs1)C(=O)c1cc(CN2C(c3cnccc3)CCCC2)ccc1
• Canonical SMILES: O=C(c1cccc(c1)CN1CCCCC1c1cccnc1)Nc1nccs1
• InChI: InChI=1S/C21H22N4OS/c26-20(24-21-23-10-12-27-21)17-6-3-5-16(13-17)15-25-11-2-1-8-19(25)18-7-4-9-22-14-18/h3-7,9-10,12-14,19H,1-2,8,11,15H2,(H,23,24,26)
• InChIKey: OKKBOZLOOVOHMR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[2-(pyridin-3-yl)piperidin-1-yl]methyl}-N-(1,3-thiazol-2-yl)benzamide
• IUPAC传统名: 3-{[2-(pyridin-3-yl)piperidin-1-yl]methyl}-N-(1,3-thiazol-2-yl)benzamide
• 别名: 3-[(2-pyridin-3-ylpiperidin-1-yl)methyl]-N-1,3-thiazol-2-ylbenzamide

理论计算性质

JChem

• Acid pKa: 12.153248
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.5751469
• LogD (pH = 7.4): 3.2835333
• Log P: 3.766504
• 摩尔折射率: 109.0838 cm^3
• 极化性: 41.254166 Å^3
• 极化表面积: 58.12 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: 3.17
• LOG S: -3.37
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 5