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

• ChemBase编号: 537107
• 分子式: C19H22N4O
• 平均质量: 322.40418
• 单一同位素质量: 322.17936134
• SMILES: n1c(cc(o1)CN1CC(Cn2cncc2)CCC1)c1ccccc1
• Canonical SMILES: c1ccc(cc1)c1noc(c1)CN1CCCC(C1)Cn1cncc1
• InChI: InChI=1S/C19H22N4O/c1-2-6-17(7-3-1)19-11-18(24-21-19)14-22-9-4-5-16(12-22)13-23-10-8-20-15-23/h1-3,6-8,10-11,15-16H,4-5,9,12-14H2
• InChIKey: SBGJFCNGRAHHMG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• 可自由旋转的化学键: 5
• 质子受体: 4
• 质子供体: 0
• Log P: 1.51
• LOG S: -1.83
• 极化表面积: 47.09 Å^2

JChem

• 里宾斯基五规则: true
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.612081
• LogD (pH = 7.4): 1.3326292
• Log P: 2.6495109
• 摩尔折射率: 94.7761 cm^3
• 极化性: 37.294994 Å^3
• 极化表面积: 47.09 Å^2
• 可自由旋转的化学键: 5