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

• ChemBase编号: 777120
• 分子式: C17H28N4OS
• 平均质量: 336.49542
• 单一同位素质量: 336.19838254
• SMILES: N1(CC(C(=O)NCCc2nccs2)CCC1)C1CCN(CC1)C
• Canonical SMILES: CN1CCC(CC1)N1CCCC(C1)C(=O)NCCc1nccs1
• InChI: InChI=1S/C17H28N4OS/c1-20-10-5-15(6-11-20)21-9-2-3-14(13-21)17(22)19-7-4-16-18-8-12-23-16/h8,12,14-15H,2-7,9-11,13H2,1H3,(H,19,22)
• InChIKey: XLSAUGLXFLVMNX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.516288
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -4.5708876
• LogD (pH = 7.4): -2.4029746
• Log P: 0.55617225
• 摩尔折射率: 94.2334 cm^3
• 极化性: 36.692142 Å^3
• 极化表面积: 48.47 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: 1.38
• LOG S: -2.83
• 极化表面积: 48.47 Å^2
• 可自由旋转的化学键: 5