3-[(2,3-dimethoxyphenyl)methyl]-5-{1-[(2E)-3-(3-fluorophenyl)prop-2-enoyl]piperidin-4-yl}-5-methylimidazolidine-2,4-dione

• ChemBase编号: 399083
• 分子式: C27H30FN3O5
• 平均质量: 495.5426032
• 单一同位素质量: 495.2169493
• SMILES: N1(C(=O)NC(C1=O)(C1CCN(C(=O)/C=C/c2cc(F)ccc2)CC1)C)Cc1c(c(OC)ccc1)OC
• Canonical SMILES: COc1c(cccc1OC)CN1C(=O)NC(C1=O)(C)C1CCN(CC1)C(=O)/C=C/c1cccc(c1)F
• InChI: InChI=1S/C27H30FN3O5/c1-27(20-12-14-30(15-13-20)23(32)11-10-18-6-4-8-21(28)16-18)25(33)31(26(34)29-27)17-19-7-5-9-22(35-2)24(19)36-3/h4-11,16,20H,12-15,17H2,1-3H3,(H,29,34)/b11-10+
• InChIKey: LSIPNXRLSFKKDW-ZHACJKMWSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(2,3-dimethoxyphenyl)methyl]-5-{1-[(2E)-3-(3-fluorophenyl)prop-2-enoyl]piperidin-4-yl}-5-methylimidazolidine-2,4-dione
• IUPAC传统名: 3-[(2,3-dimethoxyphenyl)methyl]-5-{1-[(2E)-3-(3-fluorophenyl)prop-2-enoyl]piperidin-4-yl}-5-methylimidazolidine-2,4-dione
• 别名: 3-(2,3-dimethoxybenzyl)-5-{1-[(2E)-3-(3-fluorophenyl)-2-propenoyl]-4-piperidinyl}-5-methyl-2,4-imidazolidinedione

理论计算性质

JChem

• Acid pKa: 11.224732
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.043742
• LogD (pH = 7.4): 3.0436792
• Log P: 3.0437434
• 摩尔折射率: 133.1133 cm^3
• 极化性: 50.60451 Å^3
• 极化表面积: 88.18 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.11
• LOG S: -6.82
• 极化表面积: 88.18 Å^2
• 可自由旋转的化学键: 5