5-{1-[(2Z)-2-chloro-3-phenylprop-2-en-1-yl]piperidin-4-yl}-3-[2-(1-methylpyrrolidin-2-yl)ethyl]-5-propylimidazolidine-2,4-dione

• ChemBase编号: 355856
• 分子式: C27H39ClN4O2
• 平均质量: 487.07716
• 单一同位素质量: 486.27615419
• SMILES: N1(C(=O)NC(C1=O)(C1CCN(C/C(=C/c2ccccc2)/Cl)CC1)CCC)CCC1N(CCC1)C
• Canonical SMILES: CCCC1(NC(=O)N(C1=O)CCC1CCCN1C)C1CCN(CC1)C/C(=C/c1ccccc1)/Cl
• InChI: InChI=1S/C27H39ClN4O2/c1-3-14-27(25(33)32(26(34)29-27)18-13-24-10-7-15-30(24)2)22-11-16-31(17-12-22)20-23(28)19-21-8-5-4-6-9-21/h4-6,8-9,19,22,24H,3,7,10-18,20H2,1-2H3,(H,29,34)/b23-19-
• InChIKey: WIXDFPMQTATJTN-NMWGTECJSA-N

名称和登记号

名称

• IUPAC标准名: 5-{1-[(2Z)-2-chloro-3-phenylprop-2-en-1-yl]piperidin-4-yl}-3-[2-(1-methylpyrrolidin-2-yl)ethyl]-5-propylimidazolidine-2,4-dione
• IUPAC传统名: 5-{1-[(2Z)-2-chloro-3-phenylprop-2-en-1-yl]piperidin-4-yl}-3-[2-(1-methylpyrrolidin-2-yl)ethyl]-5-propylimidazolidine-2,4-dione
• 别名: 5-{1-[(2Z)-2-chloro-3-phenyl-2-propen-1-yl]-4-piperidinyl}-3-[2-(1-methyl-2-pyrrolidinyl)ethyl]-5-propyl-2,4-imidazolidinedione

理论计算性质

JChem

• Acid pKa: 11.267798
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.93054456
• LogD (pH = 7.4): 2.1738806
• Log P: 3.9879963
• 摩尔折射率: 139.5386 cm^3
• 极化性: 53.942764 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: 4.32
• LOG S: -4.86
• 极化表面积: 55.89 Å^2
• 可自由旋转的化学键: 7