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

• ChemBase编号: 375861
• 分子式: C29H36N4O2
• 平均质量: 472.62174
• 单一同位素质量: 472.28382641
• SMILES: N1(C(=O)NC(C1=O)(C1CCN(CC2CC=CCC2)CC1)Cc1ccccc1)CCc1ncccc1
• Canonical SMILES: O=C1NC(C(=O)N1CCc1ccccn1)(Cc1ccccc1)C1CCN(CC1)CC1CCC=CC1
• InChI: InChI=1S/C29H36N4O2/c34-27-29(21-23-9-3-1-4-10-23,31-28(35)33(27)20-16-26-13-7-8-17-30-26)25-14-18-32(19-15-25)22-24-11-5-2-6-12-24/h1-5,7-10,13,17,24-25H,6,11-12,14-16,18-22H2,(H,31,35)
• InChIKey: WFUSKYYNMCRRBE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.564751
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.64141
• LogD (pH = 7.4): 1.6413727
• Log P: 3.9927676
• 摩尔折射率: 138.784 cm^3
• 极化性: 53.69351 Å^3
• 极化表面积: 65.54 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.9
• LOG S: -5.83
• 极化表面积: 65.54 Å^2
• 可自由旋转的化学键: 8