1-acetyl-N-[(4-ethyl-2-methyl-1,3-thiazol-5-yl)methyl]piperidine-3-carboxamide

• ChemBase编号: 686134
• 分子式: C15H23N3O2S
• 平均质量: 309.42702
• 单一同位素质量: 309.15109799
• SMILES: n1c(c(sc1C)CNC(=O)C1CN(C(=O)C)CCC1)CC
• Canonical SMILES: CCc1nc(sc1CNC(=O)C1CCCN(C1)C(=O)C)C
• InChI: InChI=1S/C15H23N3O2S/c1-4-13-14(21-10(2)17-13)8-16-15(20)12-6-5-7-18(9-12)11(3)19/h12H,4-9H2,1-3H3,(H,16,20)
• InChIKey: KAQGCLVMMCMYGC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.282768
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.53212476
• LogD (pH = 7.4): 0.5334742
• Log P: 0.53349143
• 摩尔折射率: 82.4703 cm^3
• 极化性: 31.768536 Å^3
• 极化表面积: 62.3 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 0.66
• LOG S: -2.02
• 极化表面积: 62.3 Å^2
• 可自由旋转的化学键: 4