1-(3-hydroxy-3-phenylpropyl)-1-methyl-3-[2-(piperidin-1-ylmethyl)phenyl]urea

• ChemBase编号: 478553
• 分子式: C23H31N3O2
• 平均质量: 381.51114
• 单一同位素质量: 381.24162725
• SMILES: C(=O)(Nc1c(CN2CCCCC2)cccc1)N(CCC(c1ccccc1)O)C
• Canonical SMILES: O=C(N(CCC(c1ccccc1)O)C)Nc1ccccc1CN1CCCCC1
• InChI: InChI=1S/C23H31N3O2/c1-25(17-14-22(27)19-10-4-2-5-11-19)23(28)24-21-13-7-6-12-20(21)18-26-15-8-3-9-16-26/h2,4-7,10-13,22,27H,3,8-9,14-18H2,1H3,(H,24,28)
• InChIKey: JFGSSXCMYHOTRX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3-hydroxy-3-phenylpropyl)-1-methyl-3-[2-(piperidin-1-ylmethyl)phenyl]urea
• IUPAC传统名: 1-(3-hydroxy-3-phenylpropyl)-1-methyl-3-[2-(piperidin-1-ylmethyl)phenyl]urea
• 别名: N-(3-hydroxy-3-phenylpropyl)-N-methyl-N'-[2-(piperidin-1-ylmethyl)phenyl]urea

理论计算性质

JChem

• Acid pKa: 12.966601
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.47294486
• LogD (pH = 7.4): 2.237187
• Log P: 3.2706237
• 摩尔折射率: 115.5163 cm^3
• 极化性: 43.92973 Å^3
• 极化表面积: 55.81 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: 2.84
• LOG S: -4.41
• 极化表面积: 55.81 Å^2
• 可自由旋转的化学键: 7