N-[3-(dimethyl-1,3-thiazol-2-yl)propyl]-1-ethyl-6-oxopiperidine-3-carboxamide

• ChemBase编号: 453080
• 分子式: C16H25N3O2S
• 平均质量: 323.4536
• 单一同位素质量: 323.16674806
• SMILES: n1c(c(sc1CCCNC(=O)C1CN(C(=O)CC1)CC)C)C
• Canonical SMILES: CCN1CC(CCC1=O)C(=O)NCCCc1sc(c(n1)C)C
• InChI: InChI=1S/C16H25N3O2S/c1-4-19-10-13(7-8-15(19)20)16(21)17-9-5-6-14-18-11(2)12(3)22-14/h13H,4-10H2,1-3H3,(H,17,21)
• InChIKey: PYTYQRGMPJNKAD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-(dimethyl-1,3-thiazol-2-yl)propyl]-1-ethyl-6-oxopiperidine-3-carboxamide
• IUPAC传统名: N-[3-(dimethyl-1,3-thiazol-2-yl)propyl]-1-ethyl-6-oxopiperidine-3-carboxamide
• 别名: N-[3-(4,5-dimethyl-1,3-thiazol-2-yl)propyl]-1-ethyl-6-oxo-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.57151
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.9989287
• LogD (pH = 7.4): 1.0001504
• Log P: 1.000166
• 摩尔折射率: 87.5592 cm^3
• 极化性: 33.603443 Å^3
• 极化表面积: 62.3 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: 3
• 质子供体: 1
• Log P: 1.42
• LOG S: -2.77
• 极化表面积: 62.3 Å^2
• 可自由旋转的化学键: 6