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

• ChemBase编号: 587906
• 分子式: C19H20N4OS2
• 平均质量: 384.5183
• 单一同位素质量: 384.10785328
• SMILES: C(=O)(C1CN(Cc2nccs2)CCC1)Nc1ccc(c2ncsc2)cc1
• Canonical SMILES: O=C(C1CCCN(C1)Cc1nccs1)Nc1ccc(cc1)c1ncsc1
• InChI: InChI=1S/C19H20N4OS2/c24-19(15-2-1-8-23(10-15)11-18-20-7-9-26-18)22-16-5-3-14(4-6-16)17-12-25-13-21-17/h3-7,9,12-13,15H,1-2,8,10-11H2,(H,22,24)
• InChIKey: BSESUMKIQSOAGD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.647306
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.1560751
• LogD (pH = 7.4): 2.7255714
• Log P: 3.0017903
• 摩尔折射率: 105.6139 cm^3
• 极化性: 41.299084 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: 2.77
• LOG S: -4.28
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 5