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

• ChemBase编号: 381595
• 分子式: C28H35N5O3
• 平均质量: 489.6092
• 单一同位素质量: 489.27399001
• SMILES: N1(C(=O)NC(C1=O)(CCc1ccccc1)C1CCN(C(=O)/C=C/c2cnccc2)CC1)CCN(C)C
• Canonical SMILES: CN(CCN1C(=O)NC(C1=O)(CCc1ccccc1)C1CCN(CC1)C(=O)/C=C/c1cccnc1)C
• InChI: InChI=1S/C28H35N5O3/c1-31(2)19-20-33-26(35)28(30-27(33)36,15-12-22-7-4-3-5-8-22)24-13-17-32(18-14-24)25(34)11-10-23-9-6-16-29-21-23/h3-11,16,21,24H,12-15,17-20H2,1-2H3,(H,30,36)/b11-10+
• InChIKey: YMHLCQVPJAPGSD-ZHACJKMWSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• LOG S: -5.44
• 极化表面积: 85.85 Å^2
• 可自由旋转的化学键: 8
• 质子受体: 5
• 质子供体: 1
• Log P: 1.31

JChem

• 摩尔折射率: 140.4401 cm^3
• 极化性: 53.85721 Å^3
• 极化表面积: 85.85 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true
• Acid pKa: 11.567517
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.57612234
• LogD (pH = 7.4): 1.2460738
• Log P: 2.393778