1-(3-acetylphenyl)-3-({1-[(5-methylfuran-2-yl)methyl]piperidin-4-yl}methyl)urea

• ChemBase编号: 766896
• 分子式: C21H27N3O3
• 平均质量: 369.45738
• 单一同位素质量: 369.20524174
• SMILES: C(=O)(Nc1cc(C(=O)C)ccc1)NCC1CCN(Cc2oc(cc2)C)CC1
• Canonical SMILES: O=C(Nc1cccc(c1)C(=O)C)NCC1CCN(CC1)Cc1ccc(o1)C
• InChI: InChI=1S/C21H27N3O3/c1-15-6-7-20(27-15)14-24-10-8-17(9-11-24)13-22-21(26)23-19-5-3-4-18(12-19)16(2)25/h3-7,12,17H,8-11,13-14H2,1-2H3,(H2,22,23,26)
• InChIKey: PAYCPGZXCAVQPO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3-acetylphenyl)-3-({1-[(5-methylfuran-2-yl)methyl]piperidin-4-yl}methyl)urea
• IUPAC传统名: 1-(3-acetylphenyl)-3-({1-[(5-methylfuran-2-yl)methyl]piperidin-4-yl}methyl)urea
• 别名: N-(3-acetylphenyl)-N'-({1-[(5-methyl-2-furyl)methyl]piperidin-4-yl}methyl)urea

理论计算性质

JChem

• Acid pKa: 13.275245
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.761617
• LogD (pH = 7.4): 0.98600227
• Log P: 2.130422
• 摩尔折射率: 107.3195 cm^3
• 极化性: 40.148174 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: 2.83
• LOG S: -4.31
• 极化表面积: 74.58 Å^2
• 可自由旋转的化学键: 6