2-[1-(1-methylpiperidin-4-yl)-4-(1,2-oxazol-3-ylmethyl)piperazin-2-yl]ethan-1-ol

• ChemBase编号: 317722
• 分子式: C16H28N4O2
• 平均质量: 308.41912
• 单一同位素质量: 308.22122616
• SMILES: N1(C(CN(Cc2nocc2)CC1)CCO)C1CCN(CC1)C
• Canonical SMILES: OCCC1CN(CCN1C1CCN(CC1)C)Cc1nocc1
• InChI: InChI=1S/C16H28N4O2/c1-18-6-2-15(3-7-18)20-9-8-19(13-16(20)4-10-21)12-14-5-11-22-17-14/h5,11,15-16,21H,2-4,6-10,12-13H2,1H3
• InChIKey: BOJORUFSFGQMCA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[1-(1-methylpiperidin-4-yl)-4-(1,2-oxazol-3-ylmethyl)piperazin-2-yl]ethan-1-ol
• IUPAC传统名: 2-[1-(1-methylpiperidin-4-yl)-4-(1,2-oxazol-3-ylmethyl)piperazin-2-yl]ethanol
• 别名: 2-[4-(3-isoxazolylmethyl)-1-(1-methyl-4-piperidinyl)-2-piperazinyl]ethanol

理论计算性质

JChem

• Acid pKa: 15.921745
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -4.826282
• LogD (pH = 7.4): -2.1255383
• Log P: -0.33578962
• 摩尔折射率: 87.8496 cm^3
• 极化性: 33.99236 Å^3
• 极化表面积: 55.98 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: 6
• 质子供体: 1
• Log P: 0.03
• LOG S: 0.83
• 极化表面积: 55.98 Å^2
• 可自由旋转的化学键: 5