N-[2-(4-ethyl-1,3-thiazol-2-yl)ethyl]-6-oxo-1-(3-phenylpropyl)piperidine-3-carboxamide

• ChemBase编号: 744239
• 分子式: C22H29N3O2S
• 平均质量: 399.54956
• 单一同位素质量: 399.19804818
• SMILES: N1(C(=O)CCC(C(=O)NCCc2nc(cs2)CC)C1)CCCc1ccccc1
• Canonical SMILES: CCc1csc(n1)CCNC(=O)C1CCC(=O)N(C1)CCCc1ccccc1
• InChI: InChI=1S/C22H29N3O2S/c1-2-19-16-28-20(24-19)12-13-23-22(27)18-10-11-21(26)25(15-18)14-6-9-17-7-4-3-5-8-17/h3-5,7-8,16,18H,2,6,9-15H2,1H3,(H,23,27)
• InChIKey: USTRRVOXKMBNMT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(4-ethyl-1,3-thiazol-2-yl)ethyl]-6-oxo-1-(3-phenylpropyl)piperidine-3-carboxamide
• IUPAC传统名: N-[2-(4-ethyl-1,3-thiazol-2-yl)ethyl]-6-oxo-1-(3-phenylpropyl)piperidine-3-carboxamide
• 别名: N-[2-(4-ethyl-1,3-thiazol-2-yl)ethyl]-6-oxo-1-(3-phenylpropyl)-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.439448
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.8668296
• LogD (pH = 7.4): 2.8670719
• Log P: 2.867075
• 摩尔折射率: 111.5948 cm^3
• 极化性: 43.24424 Å^3
• 极化表面积: 62.3 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.73
• LOG S: -4.93
• 极化表面积: 62.3 Å^2
• 可自由旋转的化学键: 8