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

• ChemBase编号: 399570
• 分子式: C20H23N5OS
• 平均质量: 381.49452
• 单一同位素质量: 381.16233138
• SMILES: C(=O)(C1CN(Cc2[nH]nc(c2)C)CCC1)Nc1ccc(c2ncsc2)cc1
• Canonical SMILES: O=C(C1CCCN(C1)Cc1[nH]nc(c1)C)Nc1ccc(cc1)c1cscn1
• InChI: InChI=1S/C20H23N5OS/c1-14-9-18(24-23-14)11-25-8-2-3-16(10-25)20(26)22-17-6-4-15(5-7-17)19-12-27-13-21-19/h4-7,9,12-13,16H,2-3,8,10-11H2,1H3,(H,22,26)(H,23,24)
• InChIKey: UMZHIEGGKKPTEI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.602305
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.29189464
• LogD (pH = 7.4): 2.0352488
• Log P: 2.6253862
• 摩尔折射率: 109.2349 cm^3
• 极化性: 42.092163 Å^3
• 极化表面积: 73.91 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: 2
• Log P: 3.03
• LOG S: -4.68
• 极化表面积: 73.91 Å^2
• 可自由旋转的化学键: 5