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

• ChemBase编号: 763014
• 分子式: C22H27N3O2
• 平均质量: 365.46868
• 单一同位素质量: 365.21032712
• SMILES: C(=O)(Nc1cc2c(cc1)CCC2)NC1CN(Cc2cc(O)ccc2)CCC1
• Canonical SMILES: O=C(Nc1ccc2c(c1)CCC2)NC1CCCN(C1)Cc1cccc(c1)O
• InChI: InChI=1S/C22H27N3O2/c26-21-8-1-4-16(12-21)14-25-11-3-7-20(15-25)24-22(27)23-19-10-9-17-5-2-6-18(17)13-19/h1,4,8-10,12-13,20,26H,2-3,5-7,11,14-15H2,(H2,23,24,27)
• InChIKey: QPBJXBFXGUXWRR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.423916
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 2.0055115
• LogD (pH = 7.4): 3.644889
• Log P: 3.8723984
• 摩尔折射率: 109.1994 cm^3
• 极化性: 41.18525 Å^3
• 极化表面积: 64.6 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: 3
• 质子供体: 3
• Log P: 3.62
• LOG S: -4.38
• 极化表面积: 64.6 Å^2
• 可自由旋转的化学键: 4