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

• ChemBase编号: 557724
• 分子式: C26H32N4O4
• 平均质量: 464.55668
• 单一同位素质量: 464.24235552
• SMILES: N1(C(=O)NC(C1=O)(C1CCN(C(=O)CCc2cnccc2)CC1)C)CCc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)CCN1C(=O)NC(C1=O)(C)C1CCN(CC1)C(=O)CCc1cccnc1
• InChI: InChI=1S/C26H32N4O4/c1-26(21-12-15-29(16-13-21)23(31)10-7-20-4-3-14-27-18-20)24(32)30(25(33)28-26)17-11-19-5-8-22(34-2)9-6-19/h3-6,8-9,14,18,21H,7,10-13,15-17H2,1-2H3,(H,28,33)
• InChIKey: RGZBYLMAEXEYLH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.312071
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.9572656
• LogD (pH = 7.4): 2.0478032
• Log P: 2.0491781
• 摩尔折射率: 127.9385 cm^3
• 极化性: 49.503906 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: 1.09
• LOG S: -5.53
• 极化表面积: 91.84 Å^2
• 可自由旋转的化学键: 7