3,3-dimethyl-1-{2-oxo-2-[2-(2-phenylethyl)piperidin-1-yl]ethyl}urea

• ChemBase编号: 571329
• 分子式: C18H27N3O2
• 平均质量: 317.42588
• 单一同位素质量: 317.21032712
• SMILES: N1(C(=O)CNC(=O)N(C)C)C(CCc2ccccc2)CCCC1
• Canonical SMILES: CN(C(=O)NCC(=O)N1CCCCC1CCc1ccccc1)C
• InChI: InChI=1S/C18H27N3O2/c1-20(2)18(23)19-14-17(22)21-13-7-6-10-16(21)12-11-15-8-4-3-5-9-15/h3-5,8-9,16H,6-7,10-14H2,1-2H3,(H,19,23)
• InChIKey: YYCWPZBMAGGFKZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3,3-dimethyl-1-{2-oxo-2-[2-(2-phenylethyl)piperidin-1-yl]ethyl}urea
• IUPAC传统名: 3,3-dimethyl-1-{2-oxo-2-[2-(2-phenylethyl)piperidin-1-yl]ethyl}urea
• 别名: N,N-dimethyl-N'-{2-oxo-2-[2-(2-phenylethyl)-1-piperidinyl]ethyl}urea (non-preferred name)

理论计算性质

JChem

• Acid pKa: 15.212402
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.7934233
• LogD (pH = 7.4): 1.7934233
• Log P: 1.7934233
• 摩尔折射率: 91.3137 cm^3
• 极化性: 35.249725 Å^3
• 极化表面积: 52.65 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: 2
• 质子供体: 1
• Log P: 2.96
• LOG S: -4.04
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 5