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

• ChemBase编号: 573929
• 分子式: C27H33ClN4O2
• 平均质量: 481.02952
• 单一同位素质量: 480.229204
• SMILES: N1(C(=O)NC(C1=O)(C1CCN(C/C(=C/c2ccccc2)/Cl)CC1)CCC)CCc1ncccc1
• Canonical SMILES: CCCC1(NC(=O)N(C1=O)CCc1ccccn1)C1CCN(CC1)C/C(=C/c1ccccc1)/Cl
• InChI: InChI=1S/C27H33ClN4O2/c1-2-14-27(25(33)32(26(34)30-27)18-13-24-10-6-7-15-29-24)22-11-16-31(17-12-22)20-23(28)19-21-8-4-3-5-9-21/h3-10,15,19,22H,2,11-14,16-18,20H2,1H3,(H,30,34)/b23-19-
• InChIKey: GWFUEEKSDOGJGK-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}-5-propyl-3-[2-(pyridin-2-yl)ethyl]imidazolidine-2,4-dione
• IUPAC传统名: 5-{1-[(2Z)-2-chloro-3-phenylprop-2-en-1-yl]piperidin-4-yl}-5-propyl-3-[2-(pyridin-2-yl)ethyl]imidazolidine-2,4-dione
• 别名: 5-{1-[(2Z)-2-chloro-3-phenyl-2-propen-1-yl]-4-piperidinyl}-5-propyl-3-[2-(2-pyridinyl)ethyl]-2,4-imidazolidinedione

理论计算性质

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 4.29
• LOG S: -6.36
• 极化表面积: 65.54 Å^2
• 可自由旋转的化学键: 7

JChem

• 质子供体: 1
• LogD (pH = 5.5): 2.499366
• LogD (pH = 7.4): 4.0462246
• Log P: 4.269113
• 摩尔折射率: 136.0758 cm^3
• 极化性: 52.631577 Å^3
• 极化表面积: 65.54 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true
• Acid pKa: 10.963288
• 质子受体: 4