3-[4-(furan-2-yl)butan-2-yl]-1-{4-[(1-methylpiperidin-4-yl)oxy]phenyl}urea

• ChemBase编号: 700425
• 分子式: C21H29N3O3
• 平均质量: 371.47326
• 单一同位素质量: 371.2208918
• SMILES: C(=O)(Nc1ccc(OC2CCN(CC2)C)cc1)NC(CCc1occc1)C
• Canonical SMILES: CN1CCC(CC1)Oc1ccc(cc1)NC(=O)NC(CCc1ccco1)C
• InChI: InChI=1S/C21H29N3O3/c1-16(5-8-18-4-3-15-26-18)22-21(25)23-17-6-9-19(10-7-17)27-20-11-13-24(2)14-12-20/h3-4,6-7,9-10,15-16,20H,5,8,11-14H2,1-2H3,(H2,22,23,25)
• InChIKey: JLFWEXLPOJRFJE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[4-(furan-2-yl)butan-2-yl]-1-{4-[(1-methylpiperidin-4-yl)oxy]phenyl}urea
• IUPAC传统名: 3-[4-(furan-2-yl)butan-2-yl]-1-{4-[(1-methylpiperidin-4-yl)oxy]phenyl}urea
• 别名: N-[3-(2-furyl)-1-methylpropyl]-N'-{4-[(1-methylpiperidin-4-yl)oxy]phenyl}urea

理论计算性质

JChem

• Acid pKa: 14.179598
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.18980658
• LogD (pH = 7.4): 1.5459007
• Log P: 2.7488387
• 摩尔折射率: 107.341 cm^3
• 极化性: 40.847576 Å^3
• 极化表面积: 66.74 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: 4
• 质子供体: 2
• Log P: 3.26
• LOG S: -4.69
• 极化表面积: 66.74 Å^2
• 可自由旋转的化学键: 7