N-{[5-(furan-2-yl)-1,2,4-oxadiazol-3-yl]methyl}-1-(3-methoxyphenyl)piperidin-4-amine

• ChemBase编号: 427413
• 分子式: C19H22N4O3
• 平均质量: 354.40298
• 单一同位素质量: 354.16919058
• SMILES: n1c(onc1CNC1CCN(c2cc(OC)ccc2)CC1)c1occc1
• Canonical SMILES: COc1cccc(c1)N1CCC(CC1)NCc1noc(n1)c1ccco1
• InChI: InChI=1S/C19H22N4O3/c1-24-16-5-2-4-15(12-16)23-9-7-14(8-10-23)20-13-18-21-19(26-22-18)17-6-3-11-25-17/h2-6,11-12,14,20H,7-10,13H2,1H3
• InChIKey: VKCHXPOSFKOWOK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[5-(furan-2-yl)-1,2,4-oxadiazol-3-yl]methyl}-1-(3-methoxyphenyl)piperidin-4-amine
• IUPAC传统名: N-{[5-(furan-2-yl)-1,2,4-oxadiazol-3-yl]methyl}-1-(3-methoxyphenyl)piperidin-4-amine
• 别名: N-{[5-(2-furyl)-1,2,4-oxadiazol-3-yl]methyl}-1-(3-methoxyphenyl)piperidin-4-amine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.832327
• LogD (pH = 7.4): 2.426017
• Log P: 2.7293262
• 摩尔折射率: 109.3381 cm^3
• 极化性: 37.70626 Å^3
• 极化表面积: 76.56 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: 2.55
• LOG S: -2.95
• 极化表面积: 76.56 Å^2
• 可自由旋转的化学键: 6