3-[3-(pyridin-3-ylmethoxy)piperidin-1-yl]-N-(1,3-thiazol-2-yl)propanamide

• ChemBase编号: 853092
• 分子式: C17H22N4O2S
• 平均质量: 346.44718
• 单一同位素质量: 346.14634696
• SMILES: c1(NC(=O)CCN2CC(OCc3cnccc3)CCC2)nccs1
• Canonical SMILES: O=C(Nc1nccs1)CCN1CCCC(C1)OCc1cccnc1
• InChI: InChI=1S/C17H22N4O2S/c22-16(20-17-19-7-10-24-17)5-9-21-8-2-4-15(12-21)23-13-14-3-1-6-18-11-14/h1,3,6-7,10-11,15H,2,4-5,8-9,12-13H2,(H,19,20,22)
• InChIKey: XHMRNTIGXPYREL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[3-(pyridin-3-ylmethoxy)piperidin-1-yl]-N-(1,3-thiazol-2-yl)propanamide
• IUPAC传统名: 3-[3-(pyridin-3-ylmethoxy)piperidin-1-yl]-N-(1,3-thiazol-2-yl)propanamide
• 别名: 3-[3-(pyridin-3-ylmethoxy)piperidin-1-yl]-N-1,3-thiazol-2-ylpropanamide

理论计算性质

JChem

• Acid pKa: 10.770107
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.0271825
• LogD (pH = 7.4): 0.7822897
• Log P: 1.6078999
• 摩尔折射率: 94.4415 cm^3
• 极化性: 36.088535 Å^3
• 极化表面积: 67.35 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: 1.84
• LOG S: -2.0
• 极化表面积: 67.35 Å^2
• 可自由旋转的化学键: 7