1-[2-(1H-imidazol-2-yl)ethyl]-N-[4-(1,3-thiazol-4-yl)phenyl]piperidine-3-carboxamide

• ChemBase编号: 546844
• 分子式: C20H23N5OS
• 平均质量: 381.49452
• 单一同位素质量: 381.16233138
• SMILES: C(=O)(C1CN(CCc2ncc[nH]2)CCC1)Nc1ccc(c2ncsc2)cc1
• Canonical SMILES: O=C(C1CCCN(C1)CCc1[nH]ccn1)Nc1ccc(cc1)c1ncsc1
• InChI: InChI=1S/C20H23N5OS/c26-20(24-17-5-3-15(4-6-17)18-13-27-14-23-18)16-2-1-10-25(12-16)11-7-19-21-8-9-22-19/h3-6,8-9,13-14,16H,1-2,7,10-12H2,(H,21,22)(H,24,26)
• InChIKey: OKONRWFPGQIYGV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.34369
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.1225735
• LogD (pH = 7.4): 0.9291946
• Log P: 2.4615402
• 摩尔折射率: 108.0597 cm^3
• 极化性: 42.103703 Å^3
• 极化表面积: 73.91 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.07
• LOG S: -3.75
• 极化表面积: 73.91 Å^2
• 可自由旋转的化学键: 6