1-[(2-methyl-1,3-thiazol-5-yl)methyl]-N-[4-(1H-pyrazol-1-yl)phenyl]piperidine-2-carboxamide

• ChemBase编号: 496729
• 分子式: C20H23N5OS
• 平均质量: 381.49452
• 单一同位素质量: 381.16233138
• SMILES: N1(C(C(=O)Nc2ccc(n3nccc3)cc2)CCCC1)Cc1sc(nc1)C
• Canonical SMILES: O=C(C1CCCCN1Cc1cnc(s1)C)Nc1ccc(cc1)n1cccn1
• InChI: InChI=1S/C20H23N5OS/c1-15-21-13-18(27-15)14-24-11-3-2-5-19(24)20(26)23-16-6-8-17(9-7-16)25-12-4-10-22-25/h4,6-10,12-13,19H,2-3,5,11,14H2,1H3,(H,23,26)
• InChIKey: QHQFOBMKXOGILR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(2-methyl-1,3-thiazol-5-yl)methyl]-N-[4-(1H-pyrazol-1-yl)phenyl]piperidine-2-carboxamide
• IUPAC传统名: 1-[(2-methyl-1,3-thiazol-5-yl)methyl]-N-[4-(pyrazol-1-yl)phenyl]piperidine-2-carboxamide
• 别名: 1-[(2-methyl-1,3-thiazol-5-yl)methyl]-N-[4-(1H-pyrazol-1-yl)phenyl]-2-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.371208
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.4880242
• LogD (pH = 7.4): 2.7731073
• Log P: 2.8893657
• 摩尔折射率: 108.6448 cm^3
• 极化性: 41.414814 Å^3
• 极化表面积: 63.05 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: 5
• 质子供体: 1
• Log P: 3.4
• LOG S: -4.59
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 5