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

• ChemBase编号: 405596
• 分子式: C15H25N3OS
• 平均质量: 295.4435
• 单一同位素质量: 295.17183344
• SMILES: C1(C(=O)NCCc2c(ncs2)C)(CN(CCC1)CC)C
• Canonical SMILES: CCN1CCCC(C1)(C)C(=O)NCCc1scnc1C
• InChI: InChI=1S/C15H25N3OS/c1-4-18-9-5-7-15(3,10-18)14(19)16-8-6-13-12(2)17-11-20-13/h11H,4-10H2,1-3H3,(H,16,19)
• InChIKey: AHYXNLCUAUVTBX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.574963
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.7464211
• LogD (pH = 7.4): -0.64060324
• Log P: 1.68448
• 摩尔折射率: 83.2465 cm^3
• 极化性: 32.126705 Å^3
• 极化表面积: 45.23 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: 3
• 质子供体: 1
• Log P: 2.05
• LOG S: -3.1
• 极化表面积: 45.23 Å^2
• 可自由旋转的化学键: 5