5-(1-{[3-(4-methoxyphenyl)-1H-pyrazol-4-yl]methyl}piperidin-4-yl)-5-(2-phenylethyl)imidazolidine-2,4-dione

• ChemBase编号: 450659
• 分子式: C27H31N5O3
• 平均质量: 473.56674
• 单一同位素质量: 473.24268988
• SMILES: N1C(=O)C(NC1=O)(CCc1ccccc1)C1CCN(Cc2c(n[nH]c2)c2ccc(cc2)OC)CC1
• Canonical SMILES: COc1ccc(cc1)c1n[nH]cc1CN1CCC(CC1)C1(CCc2ccccc2)NC(=O)NC1=O
• InChI: InChI=1S/C27H31N5O3/c1-35-23-9-7-20(8-10-23)24-21(17-28-31-24)18-32-15-12-22(13-16-32)27(25(33)29-26(34)30-27)14-11-19-5-3-2-4-6-19/h2-10,17,22H,11-16,18H2,1H3,(H,28,31)(H2,29,30,33,34)
• InChIKey: XOAHFFPYEINBFD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.19454
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 0.7248104
• LogD (pH = 7.4): 2.452806
• Log P: 3.5112119
• 摩尔折射率: 134.5212 cm^3
• 极化性: 52.93516 Å^3
• 极化表面积: 99.35 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: 3
• Log P: 3.06
• LOG S: -4.34
• 极化表面积: 99.35 Å^2
• 可自由旋转的化学键: 7