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

• ChemBase编号: 598558
• 分子式: C20H25N3O3
• 平均质量: 355.4308
• 单一同位素质量: 355.18959168
• SMILES: C(=O)(Nc1ccc(C(=O)C)cc1)NCC1CN(Cc2occc2)CCC1
• Canonical SMILES: O=C(Nc1ccc(cc1)C(=O)C)NCC1CCCN(C1)Cc1ccco1
• InChI: InChI=1S/C20H25N3O3/c1-15(24)17-6-8-18(9-7-17)22-20(25)21-12-16-4-2-10-23(13-16)14-19-5-3-11-26-19/h3,5-9,11,16H,2,4,10,12-14H2,1H3,(H2,21,22,25)
• InChIKey: BRLZUJIMQWVEBN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.015571
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.7733159
• LogD (pH = 7.4): 0.9964289
• Log P: 1.9724176
• 摩尔折射率: 102.071 cm^3
• 极化性: 38.38385 Å^3
• 极化表面积: 74.58 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: 4
• 质子供体: 2
• Log P: 2.41
• LOG S: -3.85
• 极化表面积: 74.58 Å^2
• 可自由旋转的化学键: 6