3-[4-hydroxy-4-(pyridin-3-yl)piperidin-1-yl]-N-(1,3-thiazol-2-yl)propanamide

• ChemBase编号: 792924
• 分子式: C16H20N4O2S
• 平均质量: 332.4206
• 单一同位素质量: 332.1306969
• SMILES: c1(NC(=O)CCN2CCC(c3cnccc3)(CC2)O)nccs1
• Canonical SMILES: O=C(Nc1nccs1)CCN1CCC(CC1)(O)c1cccnc1
• InChI: InChI=1S/C16H20N4O2S/c21-14(19-15-18-7-11-23-15)3-8-20-9-4-16(22,5-10-20)13-2-1-6-17-12-13/h1-2,6-7,11-12,22H,3-5,8-10H2,(H,18,19,21)
• InChIKey: UXEFSKNAUFWCKD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[4-hydroxy-4-(pyridin-3-yl)piperidin-1-yl]-N-(1,3-thiazol-2-yl)propanamide
• IUPAC传统名: 3-[4-hydroxy-4-(pyridin-3-yl)piperidin-1-yl]-N-(1,3-thiazol-2-yl)propanamide
• 别名: 3-(4-hydroxy-4-pyridin-3-ylpiperidin-1-yl)-N-1,3-thiazol-2-ylpropanamide

理论计算性质

JChem

• Acid pKa: 10.769137
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.9503994
• LogD (pH = 7.4): -0.1785947
• Log P: 0.4311392
• 摩尔折射率: 89.8007 cm^3
• 极化性: 34.181953 Å^3
• 极化表面积: 78.35 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: 5
• 质子供体: 2
• Log P: 0.08
• LOG S: -3.0
• 极化表面积: 78.35 Å^2
• 可自由旋转的化学键: 5