N-(2-methoxyethyl)-1-[1-(1,3-thiazol-2-ylmethyl)piperidin-4-yl]piperidine-3-carboxamide

• ChemBase编号: 440152
• 分子式: C18H30N4O2S
• 平均质量: 366.5214
• 单一同位素质量: 366.20894722
• SMILES: N1(CC(C(=O)NCCOC)CCC1)C1CCN(Cc2nccs2)CC1
• Canonical SMILES: COCCNC(=O)C1CCCN(C1)C1CCN(CC1)Cc1nccs1
• InChI: InChI=1S/C18H30N4O2S/c1-24-11-6-20-18(23)15-3-2-8-22(13-15)16-4-9-21(10-5-16)14-17-19-7-12-25-17/h7,12,15-16H,2-6,8-11,13-14H2,1H3,(H,20,23)
• InChIKey: UJZDSNHPWNEYPA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.744139
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.491719
• LogD (pH = 7.4): -2.2989323
• Log P: 0.27218398
• 摩尔折射率: 100.5775 cm^3
• 极化性: 39.23835 Å^3
• 极化表面积: 57.7 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.37
• LOG S: -3.04
• 极化表面积: 57.7 Å^2
• 可自由旋转的化学键: 7