{1-[4-(4-chlorophenoxy)piperidin-1-yl]-3-methyl-1-oxobutan-2-yl}urea

• ChemBase编号: 367733
• 分子式: C17H24ClN3O3
• 平均质量: 353.84376
• 单一同位素质量: 353.15061932
• SMILES: C(=O)(N1CCC(CC1)Oc1ccc(Cl)cc1)C(NC(=O)N)C(C)C
• Canonical SMILES: CC(C(C(=O)N1CCC(CC1)Oc1ccc(cc1)Cl)NC(=O)N)C
• InChI: InChI=1S/C17H24ClN3O3/c1-11(2)15(20-17(19)23)16(22)21-9-7-14(8-10-21)24-13-5-3-12(18)4-6-13/h3-6,11,14-15H,7-10H2,1-2H3,(H3,19,20,23)
• InChIKey: MMPBFTLDPYCOCG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {1-[4-(4-chlorophenoxy)piperidin-1-yl]-3-methyl-1-oxobutan-2-yl}urea
• IUPAC传统名: 1-[4-(4-chlorophenoxy)piperidin-1-yl]-3-methyl-1-oxobutan-2-ylurea
• 别名: N-(1-{[4-(4-chlorophenoxy)-1-piperidinyl]carbonyl}-2-methylpropyl)urea (non-preferred name)

理论计算性质

JChem

• Acid pKa: 14.687472
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.6907504
• LogD (pH = 7.4): 1.6907504
• Log P: 1.6907504
• 摩尔折射率: 92.018 cm^3
• 极化性: 35.995296 Å^3
• 极化表面积: 84.66 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.53
• LOG S: -3.94
• 极化表面积: 84.66 Å^2
• 可自由旋转的化学键: 5