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

• ChemBase编号: 423499
• 分子式: C21H26N4O2
• 平均质量: 366.45674
• 单一同位素质量: 366.20557609
• SMILES: n1c(cc(o1)CC1(CCN(Cc2n(ccn2)CC)CC1)O)c1ccccc1
• Canonical SMILES: CCn1ccnc1CN1CCC(CC1)(O)Cc1onc(c1)c1ccccc1
• InChI: InChI=1S/C21H26N4O2/c1-2-25-13-10-22-20(25)16-24-11-8-21(26,9-12-24)15-18-14-19(23-27-18)17-6-4-3-5-7-17/h3-7,10,13-14,26H,2,8-9,11-12,15-16H2,1H3
• InChIKey: YERCBIGTPABVRA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.293592
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.6537236
• LogD (pH = 7.4): 1.7127905
• Log P: 1.7937064
• 摩尔折射率: 105.7034 cm^3
• 极化性: 41.504036 Å^3
• 极化表面积: 67.32 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.39
• LOG S: -4.21
• 极化表面积: 67.32 Å^2
• 可自由旋转的化学键: 5