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

• ChemBase编号: 422835
• 分子式: C27H33N3O4
• 平均质量: 463.56862
• 单一同位素质量: 463.24710655
• SMILES: N1(C(=O)NC(C1=O)(Cc1cc(OC)ccc1)C1CCN(CC1)C/C=C/c1c(OC)cccc1)C
• Canonical SMILES: COc1cccc(c1)CC1(NC(=O)N(C1=O)C)C1CCN(CC1)C/C=C/c1ccccc1OC
• InChI: InChI=1S/C27H33N3O4/c1-29-25(31)27(28-26(29)32,19-20-8-6-11-23(18-20)33-2)22-13-16-30(17-14-22)15-7-10-21-9-4-5-12-24(21)34-3/h4-12,18,22H,13-17,19H2,1-3H3,(H,28,32)/b10-7+
• InChIKey: OJZAUHXTYYRFKN-JXMROGBWSA-N

名称和登记号

名称

• IUPAC标准名: 5-[(3-methoxyphenyl)methyl]-5-{1-[(2E)-3-(2-methoxyphenyl)prop-2-en-1-yl]piperidin-4-yl}-3-methylimidazolidine-2,4-dione
• IUPAC传统名: 5-[(3-methoxyphenyl)methyl]-5-{1-[(2E)-3-(2-methoxyphenyl)prop-2-en-1-yl]piperidin-4-yl}-3-methylimidazolidine-2,4-dione
• 别名: 5-(3-methoxybenzyl)-5-{1-[(2E)-3-(2-methoxyphenyl)-2-propen-1-yl]-4-piperidinyl}-3-methyl-2,4-imidazolidinedione

理论计算性质

JChem

• Acid pKa: 11.36675
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.0687474
• LogD (pH = 7.4): 2.8373508
• Log P: 3.5809572
• 摩尔折射率: 133.1471 cm^3
• 极化性: 51.216045 Å^3
• 极化表面积: 71.11 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: 3.48
• LOG S: -5.09
• 极化表面积: 71.11 Å^2
• 可自由旋转的化学键: 6