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

• ChemBase编号: 346273
• 分子式: C26H30N4O4
• 平均质量: 462.5408
• 单一同位素质量: 462.22670546
• SMILES: N1(C(=O)NC(C1=O)(C1CCN(C(=O)/C=C/c2ncccc2)CC1)C)CCc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)CCN1C(=O)NC(C1=O)(C)C1CCN(CC1)C(=O)/C=C/c1ccccn1
• InChI: InChI=1S/C26H30N4O4/c1-26(20-13-16-29(17-14-20)23(31)11-8-21-5-3-4-15-27-21)24(32)30(25(33)28-26)18-12-19-6-9-22(34-2)10-7-19/h3-11,15,20H,12-14,16-18H2,1-2H3,(H,28,33)/b11-8+
• InChIKey: IZOTYPRVCMVRJA-DHZHZOJOSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.250056
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.3257005
• LogD (pH = 7.4): 2.3628054
• Log P: 2.3633628
• 摩尔折射率: 128.5847 cm^3
• 极化性: 49.335194 Å^3
• 极化表面积: 91.84 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: 1.91
• LOG S: -6.52
• 极化表面积: 91.84 Å^2
• 可自由旋转的化学键: 6