5-[1-(cyclohex-3-en-1-ylmethyl)piperidin-4-yl]-3-[2-(dimethylamino)ethyl]-5-(3-methylbutyl)imidazolidine-2,4-dione

• ChemBase编号: 517482
• 分子式: C24H42N4O2
• 平均质量: 418.61588
• 单一同位素质量: 418.3307766
• SMILES: N1(C(=O)NC(C1=O)(CCC(C)C)C1CCN(CC2CC=CCC2)CC1)CCN(C)C
• Canonical SMILES: CC(CCC1(NC(=O)N(C1=O)CCN(C)C)C1CCN(CC1)CC1CCC=CC1)C
• InChI: InChI=1S/C24H42N4O2/c1-19(2)10-13-24(22(29)28(23(30)25-24)17-16-26(3)4)21-11-14-27(15-12-21)18-20-8-6-5-7-9-20/h5-6,19-21H,7-18H2,1-4H3,(H,25,30)
• InChIKey: KQPDZSDZKSZSQZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[1-(cyclohex-3-en-1-ylmethyl)piperidin-4-yl]-3-[2-(dimethylamino)ethyl]-5-(3-methylbutyl)imidazolidine-2,4-dione
• IUPAC传统名: 5-[1-(cyclohex-3-en-1-ylmethyl)piperidin-4-yl]-3-[2-(dimethylamino)ethyl]-5-(3-methylbutyl)imidazolidine-2,4-dione
• 别名: 5-[1-(3-cyclohexen-1-ylmethyl)-4-piperidinyl]-3-[2-(dimethylamino)ethyl]-5-(3-methylbutyl)-2,4-imidazolidinedione

理论计算性质

JChem

• Acid pKa: 12.023804
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.9705405
• LogD (pH = 7.4): -0.24993925
• Log P: 3.3752697
• 摩尔折射率: 123.8258 cm^3
• 极化性: 47.974964 Å^3
• 极化表面积: 55.89 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.33
• LOG S: -4.05
• 极化表面积: 55.89 Å^2
• 可自由旋转的化学键: 7