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

• ChemBase编号: 423653
• 分子式: C25H42N4O3
• 平均质量: 446.62598
• 单一同位素质量: 446.32569122
• SMILES: N1(C(=O)NC(C1=O)(CCC(C)C)C1CCN(C(=O)CC2=CCCCC2)CC1)CCN(C)C
• Canonical SMILES: CC(CCC1(NC(=O)N(C1=O)CCN(C)C)C1CCN(CC1)C(=O)CC1=CCCCC1)C
• InChI: InChI=1S/C25H42N4O3/c1-19(2)10-13-25(23(31)29(24(32)26-25)17-16-27(3)4)21-11-14-28(15-12-21)22(30)18-20-8-6-5-7-9-20/h8,19,21H,5-7,9-18H2,1-4H3,(H,26,32)
• InChIKey: GCHHGYMXVNAPLW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.747265
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.14748135
• LogD (pH = 7.4): 1.5997051
• Log P: 2.7463264
• 摩尔折射率: 127.8627 cm^3
• 极化性: 49.501842 Å^3
• 极化表面积: 72.96 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: 2.3
• LOG S: -4.88
• 极化表面积: 72.96 Å^2
• 可自由旋转的化学键: 7