3-(furan-2-ylmethyl)-1-(1-{[4-(2-methylpropyl)phenyl]methyl}piperidin-3-yl)urea

• ChemBase编号: 373128
• 分子式: C22H31N3O2
• 平均质量: 369.50044
• 单一同位素质量: 369.24162725
• SMILES: C(=O)(NC1CN(Cc2ccc(CC(C)C)cc2)CCC1)NCc1occc1
• Canonical SMILES: CC(Cc1ccc(cc1)CN1CCCC(C1)NC(=O)NCc1ccco1)C
• InChI: InChI=1S/C22H31N3O2/c1-17(2)13-18-7-9-19(10-8-18)15-25-11-3-5-20(16-25)24-22(26)23-14-21-6-4-12-27-21/h4,6-10,12,17,20H,3,5,11,13-16H2,1-2H3,(H2,23,24,26)
• InChIKey: SZXYILNYHPPISZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(furan-2-ylmethyl)-1-(1-{[4-(2-methylpropyl)phenyl]methyl}piperidin-3-yl)urea
• IUPAC传统名: 3-(furan-2-ylmethyl)-1-(1-{[4-(2-methylpropyl)phenyl]methyl}piperidin-3-yl)urea
• 别名: N-(2-furylmethyl)-N'-[1-(4-isobutylbenzyl)-3-piperidinyl]urea

理论计算性质

JChem

• Acid pKa: 14.576554
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 1.1983258
• LogD (pH = 7.4): 2.970757
• Log P: 3.766498
• 摩尔折射率: 108.5742 cm^3
• 极化性: 41.94484 Å^3
• 极化表面积: 57.51 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: 3
• 质子供体: 2
• Log P: 3.92
• LOG S: -5.24
• 极化表面积: 57.51 Å^2
• 可自由旋转的化学键: 7