3-[2-(dimethylamino)ethyl]-5-(3-methylbutyl)-5-(1-{[2-(prop-2-en-1-yloxy)phenyl]methyl}piperidin-4-yl)imidazolidine-2,4-dione

• ChemBase编号: 619255
• 分子式: C27H42N4O3
• 平均质量: 470.64738
• 单一同位素质量: 470.32569122
• SMILES: N1(C(=O)NC(C1=O)(CCC(C)C)C1CCN(Cc2c(OCC=C)cccc2)CC1)CCN(C)C
• Canonical SMILES: C=CCOc1ccccc1CN1CCC(CC1)C1(CCC(C)C)NC(=O)N(C1=O)CCN(C)C
• InChI: InChI=1S/C27H42N4O3/c1-6-19-34-24-10-8-7-9-22(24)20-30-15-12-23(13-16-30)27(14-11-21(2)3)25(32)31(26(33)28-27)18-17-29(4)5/h6-10,21,23H,1,11-20H2,2-5H3,(H,28,33)
• InChIKey: MAOFGLBAXVYLGB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[2-(dimethylamino)ethyl]-5-(3-methylbutyl)-5-(1-{[2-(prop-2-en-1-yloxy)phenyl]methyl}piperidin-4-yl)imidazolidine-2,4-dione
• IUPAC传统名: 3-[2-(dimethylamino)ethyl]-5-(3-methylbutyl)-5-(1-{[2-(prop-2-en-1-yloxy)phenyl]methyl}piperidin-4-yl)imidazolidine-2,4-dione
• 别名: 5-{1-[2-(allyloxy)benzyl]-4-piperidinyl}-3-[2-(dimethylamino)ethyl]-5-(3-methylbutyl)-2,4-imidazolidinedione

理论计算性质

JChem

• Acid pKa: 11.660313
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.661553
• LogD (pH = 7.4): 1.858788
• Log P: 3.9209597
• 摩尔折射率: 137.2027 cm^3
• 极化性: 53.446774 Å^3
• 极化表面积: 65.12 Å^2
• 可自由旋转的化学键: 12
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.82
• LOG S: -4.01
• 极化表面积: 65.12 Å^2
• 可自由旋转的化学键: 10