5-[(2-chlorophenyl)methyl]-3-(2-methoxyethyl)-5-{1-[(2E)-3-(pyridin-2-yl)prop-2-enoyl]piperidin-4-yl}imidazolidine-2,4-dione

• ChemBase编号: 397162
• 分子式: C26H29ClN4O4
• 平均质量: 496.98586
• 单一同位素质量: 496.18773311
• SMILES: N1(C(=O)NC(C1=O)(Cc1c(Cl)cccc1)C1CCN(C(=O)/C=C/c2ncccc2)CC1)CCOC
• Canonical SMILES: COCCN1C(=O)NC(C1=O)(Cc1ccccc1Cl)C1CCN(CC1)C(=O)/C=C/c1ccccn1
• InChI: InChI=1S/C26H29ClN4O4/c1-35-17-16-31-24(33)26(29-25(31)34,18-19-6-2-3-8-22(19)27)20-11-14-30(15-12-20)23(32)10-9-21-7-4-5-13-28-21/h2-10,13,20H,11-12,14-18H2,1H3,(H,29,34)/b10-9+
• InChIKey: LURMKDXCIPEFPF-MDZDMXLPSA-N

名称和登记号

名称

• IUPAC标准名: 5-[(2-chlorophenyl)methyl]-3-(2-methoxyethyl)-5-{1-[(2E)-3-(pyridin-2-yl)prop-2-enoyl]piperidin-4-yl}imidazolidine-2,4-dione
• IUPAC传统名: 5-[(2-chlorophenyl)methyl]-3-(2-methoxyethyl)-5-{1-[(2E)-3-(pyridin-2-yl)prop-2-enoyl]piperidin-4-yl}imidazolidine-2,4-dione
• 别名: 5-(2-chlorobenzyl)-3-(2-methoxyethyl)-5-{1-[(2E)-3-(2-pyridinyl)-2-propenoyl]-4-piperidinyl}-2,4-imidazolidinedione

理论计算性质

JChem

• Acid pKa: 10.670527
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.6836307
• LogD (pH = 7.4): 2.7205682
• Log P: 2.721295
• 摩尔折射率: 133.2212 cm^3
• 极化性: 51.244213 Å^3
• 极化表面积: 91.84 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: 5
• 质子供体: 1
• Log P: 1.29
• LOG S: -5.7
• 极化表面积: 91.84 Å^2
• 可自由旋转的化学键: 7