4-[(1-{[5-(1H-pyrazol-3-yl)furan-2-yl]methyl}piperidin-2-yl)methyl]morpholine

• ChemBase编号: 406365
• 分子式: C18H26N4O2
• 平均质量: 330.42464
• 单一同位素质量: 330.20557609
• SMILES: c1(c2n[nH]cc2)oc(cc1)CN1C(CN2CCOCC2)CCCC1
• Canonical SMILES: O1CCN(CC1)CC1CCCCN1Cc1ccc(o1)c1n[nH]cc1
• InChI: InChI=1S/C18H26N4O2/c1-2-8-22(15(3-1)13-21-9-11-23-12-10-21)14-16-4-5-18(24-16)17-6-7-19-20-17/h4-7,15H,1-3,8-14H2,(H,19,20)
• InChIKey: USLXGABPXDCNAY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(1-{[5-(1H-pyrazol-3-yl)furan-2-yl]methyl}piperidin-2-yl)methyl]morpholine
• IUPAC传统名: 4-[(1-{[5-(1H-pyrazol-3-yl)furan-2-yl]methyl}piperidin-2-yl)methyl]morpholine
• 别名: 4-[(1-{[5-(1H-pyrazol-3-yl)-2-furyl]methyl}piperidin-2-yl)methyl]morpholine

理论计算性质

JChem

• Acid pKa: 13.207296
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.2548212
• LogD (pH = 7.4): 0.37053204
• Log P: 1.9424273
• 摩尔折射率: 94.2265 cm^3
• 极化性: 37.507835 Å^3
• 极化表面积: 57.53 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.84
• LOG S: -3.03
• 极化表面积: 57.53 Å^2
• 可自由旋转的化学键: 5