5-{1-[(2Z)-2-chloro-3-phenylprop-2-en-1-yl]piperidin-4-yl}-3-(2,3-dihydro-1H-inden-2-yl)-5-methylimidazolidine-2,4-dione

• ChemBase编号: 395444
• 分子式: C27H30ClN3O2
• 平均质量: 463.999
• 单一同位素质量: 463.2026549
• SMILES: N1(C(=O)NC(C1=O)(C1CCN(C/C(=C/c2ccccc2)/Cl)CC1)C)C1Cc2c(C1)cccc2
• Canonical SMILES: Cl/C(=C\c1ccccc1)/CN1CCC(CC1)C1(C)NC(=O)N(C1=O)C1Cc2c(C1)cccc2
• InChI: InChI=1S/C27H30ClN3O2/c1-27(22-11-13-30(14-12-22)18-23(28)15-19-7-3-2-4-8-19)25(32)31(26(33)29-27)24-16-20-9-5-6-10-21(20)17-24/h2-10,15,22,24H,11-14,16-18H2,1H3,(H,29,33)/b23-15-
• InChIKey: SXMQDXAODMVZRB-HAHDFKILSA-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-(2,3-dihydro-1H-inden-2-yl)-5-methylimidazolidine-2,4-dione
• IUPAC传统名: 5-{1-[(2Z)-2-chloro-3-phenylprop-2-en-1-yl]piperidin-4-yl}-3-(2,3-dihydro-1H-inden-2-yl)-5-methylimidazolidine-2,4-dione
• 别名: 5-{1-[(2Z)-2-chloro-3-phenyl-2-propen-1-yl]-4-piperidinyl}-3-(2,3-dihydro-1H-inden-2-yl)-5-methyl-2,4-imidazolidinedione

理论计算性质

JChem

• Acid pKa: 11.106841
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.8398504
• LogD (pH = 7.4): 4.3571935
• Log P: 4.5895267
• 摩尔折射率: 132.6653 cm^3
• 极化性: 50.957058 Å^3
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 4.52
• LOG S: -6.87
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 5