3-(1,3-dihydro-2-benzofuran-5-yl)-1-{1-[(3-hydroxyphenyl)methyl]piperidin-4-yl}urea

• ChemBase编号: 708671
• 分子式: C21H25N3O3
• 平均质量: 367.4415
• 单一同位素质量: 367.18959168
• SMILES: C(=O)(Nc1cc2c(cc1)COC2)NC1CCN(Cc2cc(O)ccc2)CC1
• Canonical SMILES: O=C(Nc1ccc2c(c1)COC2)NC1CCN(CC1)Cc1cccc(c1)O
• InChI: InChI=1S/C21H25N3O3/c25-20-3-1-2-15(10-20)12-24-8-6-18(7-9-24)22-21(26)23-19-5-4-16-13-27-14-17(16)11-19/h1-5,10-11,18,25H,6-9,12-14H2,(H2,22,23,26)
• InChIKey: BFMPFXFNWSEDIP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(1,3-dihydro-2-benzofuran-5-yl)-1-{1-[(3-hydroxyphenyl)methyl]piperidin-4-yl}urea
• IUPAC传统名: 3-(1,3-dihydro-2-benzofuran-5-yl)-1-{1-[(3-hydroxyphenyl)methyl]piperidin-4-yl}urea
• 别名: N-(1,3-dihydro-2-benzofuran-5-yl)-N'-[1-(3-hydroxybenzyl)piperidin-4-yl]urea

理论计算性质

JChem

• Acid pKa: 9.436241
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -0.22554119
• LogD (pH = 7.4): 1.5243628
• Log P: 1.996415
• 摩尔折射率: 106.6607 cm^3
• 极化性: 40.177593 Å^3
• 极化表面积: 73.83 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 2.02
• LOG S: -3.02
• 极化表面积: 73.83 Å^2
• 可自由旋转的化学键: 4