4-(1H-imidazol-1-ylmethyl)-1-[(3-phenyl-1,2-oxazol-5-yl)methyl]piperidin-4-ol

• ChemBase编号: 594979
• 分子式: C19H22N4O2
• 平均质量: 338.40358
• 单一同位素质量: 338.17427596
• SMILES: n1c(cc(o1)CN1CCC(Cn2cncc2)(CC1)O)c1ccccc1
• Canonical SMILES: OC1(CCN(CC1)Cc1onc(c1)c1ccccc1)Cn1cncc1
• InChI: InChI=1S/C19H22N4O2/c24-19(14-23-11-8-20-15-23)6-9-22(10-7-19)13-17-12-18(21-25-17)16-4-2-1-3-5-16/h1-5,8,11-12,15,24H,6-7,9-10,13-14H2
• InChIKey: KETBJJVMQMKHMX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(1H-imidazol-1-ylmethyl)-1-[(3-phenyl-1,2-oxazol-5-yl)methyl]piperidin-4-ol
• IUPAC传统名: 4-(imidazol-1-ylmethyl)-1-[(3-phenyl-1,2-oxazol-5-yl)methyl]piperidin-4-ol
• 别名: 4-(1H-imidazol-1-ylmethyl)-1-[(3-phenylisoxazol-5-yl)methyl]piperidin-4-ol

理论计算性质

JChem

• Acid pKa: 14.253273
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.4589279
• LogD (pH = 7.4): 0.6294081
• Log P: 1.3810201
• 摩尔折射率: 96.2388 cm^3
• 极化性: 37.896763 Å^3
• 极化表面积: 67.32 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: 1
• Log P: 0.23
• LOG S: -0.86
• 极化表面积: 67.32 Å^2
• 可自由旋转的化学键: 5