4-(hydroxymethyl)-1-{[3-(pyridin-3-yl)-1,2-oxazol-5-yl]methyl}piperidin-4-ol

• ChemBase编号: 864578
• 分子式: C15H19N3O3
• 平均质量: 289.32966
• 单一同位素质量: 289.14264148
• SMILES: n1c(cc(o1)CN1CCC(CC1)(O)CO)c1cnccc1
• Canonical SMILES: OCC1(O)CCN(CC1)Cc1onc(c1)c1cccnc1
• InChI: InChI=1S/C15H19N3O3/c19-11-15(20)3-6-18(7-4-15)10-13-8-14(17-21-13)12-2-1-5-16-9-12/h1-2,5,8-9,19-20H,3-4,6-7,10-11H2
• InChIKey: WFFWENBMPYNCGP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(hydroxymethyl)-1-{[3-(pyridin-3-yl)-1,2-oxazol-5-yl]methyl}piperidin-4-ol
• IUPAC传统名: 4-(hydroxymethyl)-1-{[3-(pyridin-3-yl)-1,2-oxazol-5-yl]methyl}piperidin-4-ol
• 别名: 4-(hydroxymethyl)-1-[(3-pyridin-3-ylisoxazol-5-yl)methyl]piperidin-4-ol

理论计算性质

JChem

• Acid pKa: 13.80769
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.578505
• LogD (pH = 7.4): -0.8772788
• Log P: -0.43368134
• 摩尔折射率: 78.4337 cm^3
• 极化性: 31.293724 Å^3
• 极化表面积: 82.62 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: -1.53
• LOG S: 0.54
• 极化表面积: 82.62 Å^2
• 可自由旋转的化学键: 4