N-{[5-(furan-2-yl)-1,2-oxazol-3-yl]methyl}-1-(pyridin-2-ylmethyl)piperidin-4-amine

• ChemBase编号: 523969
• 分子式: C19H22N4O2
• 平均质量: 338.40358
• 单一同位素质量: 338.17427596
• SMILES: c1(cc(no1)CNC1CCN(Cc2ncccc2)CC1)c1occc1
• Canonical SMILES: c1ccc(nc1)CN1CCC(CC1)NCc1noc(c1)c1ccco1
• InChI: InChI=1S/C19H22N4O2/c1-2-8-20-16(4-1)14-23-9-6-15(7-10-23)21-13-17-12-19(25-22-17)18-5-3-11-24-18/h1-5,8,11-12,15,21H,6-7,9-10,13-14H2
• InChIKey: RGRJHUHKAPYLSW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.1435206
• LogD (pH = 7.4): 0.029532313
• Log P: 1.2201638
• 摩尔折射率: 95.015 cm^3
• 极化性: 38.054775 Å^3
• 极化表面积: 67.33 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 6
• 质子受体: 6
• 质子供体: 1
• Log P: 1.32
• LOG S: -0.49
• 极化表面积: 67.33 Å^2