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

• ChemBase编号: 791634
• 分子式: C19H21N5OS
• 平均质量: 367.46794
• 单一同位素质量: 367.14668132
• SMILES: C(=O)(Nc1cc(c2ncsc2)ccc1)C1CCN(Cc2nc[nH]c2)CC1
• Canonical SMILES: O=C(C1CCN(CC1)Cc1nc[nH]c1)Nc1cccc(c1)c1ncsc1
• InChI: InChI=1S/C19H21N5OS/c25-19(14-4-6-24(7-5-14)10-17-9-20-12-21-17)23-16-3-1-2-15(8-16)18-11-26-13-22-18/h1-3,8-9,11-14H,4-7,10H2,(H,20,21)(H,23,25)
• InChIKey: IWUXNNHICJBYIJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.855132
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.23223636
• LogD (pH = 7.4): 1.7186766
• Log P: 2.0769255
• 摩尔折射率: 103.6651 cm^3
• 极化性: 40.33845 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: 1.65
• LOG S: -3.29
• 极化表面积: 73.91 Å^2
• 可自由旋转的化学键: 5