{2-[4-(1-hydroxy-3-phenylpropyl)piperidin-1-yl]-2-oxoethyl}urea

• ChemBase编号: 792701
• 分子式: C17H25N3O3
• 平均质量: 319.3987
• 单一同位素质量: 319.18959168
• SMILES: N1(C(=O)CNC(=O)N)CCC(CC1)C(CCc1ccccc1)O
• Canonical SMILES: OC(C1CCN(CC1)C(=O)CNC(=O)N)CCc1ccccc1
• InChI: InChI=1S/C17H25N3O3/c18-17(23)19-12-16(22)20-10-8-14(9-11-20)15(21)7-6-13-4-2-1-3-5-13/h1-5,14-15,21H,6-12H2,(H3,18,19,23)
• InChIKey: QRJABHUQPCUPGH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {2-[4-(1-hydroxy-3-phenylpropyl)piperidin-1-yl]-2-oxoethyl}urea
• IUPAC传统名: 2-[4-(1-hydroxy-3-phenylpropyl)piperidin-1-yl]-2-oxoethylurea
• 别名: N-{2-[4-(1-hydroxy-3-phenylpropyl)-1-piperidinyl]-2-oxoethyl}urea (non-preferred name)

理论计算性质

JChem

• Acid pKa: 14.654769
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 0.27436543
• LogD (pH = 7.4): 0.27436543
• Log P: 0.27436543
• 摩尔折射率: 87.9206 cm^3
• 极化性: 33.969185 Å^3
• 极化表面积: 95.66 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: 3
• 质子供体: 3
• Log P: 0.67
• LOG S: -2.1
• 极化表面积: 95.66 Å^2
• 可自由旋转的化学键: 6