1-{[3-(diphenylmethyl)-1,2,4-oxadiazol-5-yl]methyl}-2-[2-(1H-imidazol-1-yl)ethyl]piperidine

• ChemBase编号: 368109
• 分子式: C26H29N5O
• 平均质量: 427.54136
• 单一同位素质量: 427.23721057
• SMILES: c1(nc(on1)CN1C(CCn2cncc2)CCCC1)C(c1ccccc1)c1ccccc1
• Canonical SMILES: C1CCN(C(C1)CCn1cncc1)Cc1onc(n1)C(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C26H29N5O/c1-3-9-21(10-4-1)25(22-11-5-2-6-12-22)26-28-24(32-29-26)19-31-16-8-7-13-23(31)14-17-30-18-15-27-20-30/h1-6,9-12,15,18,20,23,25H,7-8,13-14,16-17,19H2
• InChIKey: QAWAZXVILFINJW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[3-(diphenylmethyl)-1,2,4-oxadiazol-5-yl]methyl}-2-[2-(1H-imidazol-1-yl)ethyl]piperidine
• IUPAC传统名: 1-{[3-(diphenylmethyl)-1,2,4-oxadiazol-5-yl]methyl}-2-[2-(imidazol-1-yl)ethyl]piperidine
• 别名: 1-{[3-(diphenylmethyl)-1,2,4-oxadiazol-5-yl]methyl}-2-[2-(1H-imidazol-1-yl)ethyl]piperidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.0440745
• LogD (pH = 7.4): 4.253719
• Log P: 4.677533
• 摩尔折射率: 127.1777 cm^3
• 极化性: 48.238335 Å^3
• 极化表面积: 59.98 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 3.92
• LOG S: -4.65
• 极化表面积: 59.98 Å^2
• 可自由旋转的化学键: 8