{2-[4-(4-methylphenoxy)piperidin-1-yl]-2-oxoethyl}urea

• ChemBase编号: 524958
• 分子式: C15H21N3O3
• 平均质量: 291.34554
• 单一同位素质量: 291.15829155
• SMILES: N1(C(=O)CNC(=O)N)CCC(CC1)Oc1ccc(cc1)C
• Canonical SMILES: O=C(N1CCC(CC1)Oc1ccc(cc1)C)CNC(=O)N
• InChI: InChI=1S/C15H21N3O3/c1-11-2-4-12(5-3-11)21-13-6-8-18(9-7-13)14(19)10-17-15(16)20/h2-5,13H,6-10H2,1H3,(H3,16,17,20)
• InChIKey: OTQWHLXYASKIFS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.718838
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.14386763
• LogD (pH = 7.4): 0.14386761
• Log P: 0.14386763
• 摩尔折射率: 78.7649 cm^3
• 极化性: 30.352482 Å^3
• 极化表面积: 84.66 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: 2
• Log P: 1.07
• LOG S: -2.24
• 极化表面积: 84.66 Å^2
• 可自由旋转的化学键: 4