3,3-dimethyl-1-{2-[3-(4-methylphenoxymethyl)piperidin-1-yl]-2-oxoethyl}urea

• ChemBase编号: 618788
• 分子式: C18H27N3O3
• 平均质量: 333.42528
• 单一同位素质量: 333.20524174
• SMILES: N1(C(=O)CNC(=O)N(C)C)CC(COc2ccc(cc2)C)CCC1
• Canonical SMILES: Cc1ccc(cc1)OCC1CCCN(C1)C(=O)CNC(=O)N(C)C
• InChI: InChI=1S/C18H27N3O3/c1-14-6-8-16(9-7-14)24-13-15-5-4-10-21(12-15)17(22)11-19-18(23)20(2)3/h6-9,15H,4-5,10-13H2,1-3H3,(H,19,23)
• InChIKey: CRFIZLVWYVQWQV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3,3-dimethyl-1-{2-[3-(4-methylphenoxymethyl)piperidin-1-yl]-2-oxoethyl}urea
• IUPAC传统名: 3,3-dimethyl-1-{2-[3-(4-methylphenoxymethyl)piperidin-1-yl]-2-oxoethyl}urea
• 别名: N,N-dimethyl-N'-(2-{3-[(4-methylphenoxy)methyl]-1-piperidinyl}-2-oxoethyl)urea (non-preferred name)

理论计算性质

JChem

• Acid pKa: 14.856866
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.0933772
• LogD (pH = 7.4): 1.0933772
• Log P: 1.0933772
• 摩尔折射率: 93.2775 cm^3
• 极化性: 35.861473 Å^3
• 极化表面积: 61.88 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: 1
• Log P: 2.44
• LOG S: -3.71
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 5