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

• ChemBase编号: 362234
• 分子式: C20H25N5O2
• 平均质量: 367.4448
• 单一同位素质量: 367.20082507
• SMILES: c1(nc(no1)C)C1N(Cc2ccc(cc2)OCCn2cncc2)CCCC1
• Canonical SMILES: Cc1noc(n1)C1CCCCN1Cc1ccc(cc1)OCCn1cncc1
• InChI: InChI=1S/C20H25N5O2/c1-16-22-20(27-23-16)19-4-2-3-10-25(19)14-17-5-7-18(8-6-17)26-13-12-24-11-9-21-15-24/h5-9,11,15,19H,2-4,10,12-14H2,1H3
• InChIKey: RBVFQABBAQFMGB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.7317533
• LogD (pH = 7.4): 2.566546
• Log P: 2.7483094
• 摩尔折射率: 104.0718 cm^3
• 极化性: 39.329456 Å^3
• 极化表面积: 69.21 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 1.46
• LOG S: -2.12
• 极化表面积: 69.21 Å^2
• 可自由旋转的化学键: 7