5-{1-[(2-hydroxy-3-methoxyphenyl)methyl]piperidin-4-yl}-3-[2-(1-methylpyrrolidin-2-yl)ethyl]-5-propylimidazolidine-2,4-dione

• ChemBase编号: 603464
• 分子式: C26H40N4O4
• 平均质量: 472.6202
• 单一同位素质量: 472.30495578
• SMILES: N1(C(=O)NC(C1=O)(C1CCN(Cc2c(c(OC)ccc2)O)CC1)CCC)CCC1N(CCC1)C
• Canonical SMILES: CCCC1(NC(=O)N(C1=O)CCC1CCCN1C)C1CCN(CC1)Cc1cccc(c1O)OC
• InChI: InChI=1S/C26H40N4O4/c1-4-13-26(24(32)30(25(33)27-26)17-12-21-8-6-14-28(21)2)20-10-15-29(16-11-20)18-19-7-5-9-22(34-3)23(19)31/h5,7,9,20-21,31H,4,6,8,10-18H2,1-3H3,(H,27,33)
• InChIKey: YEDXYULTFMLHHE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{1-[(2-hydroxy-3-methoxyphenyl)methyl]piperidin-4-yl}-3-[2-(1-methylpyrrolidin-2-yl)ethyl]-5-propylimidazolidine-2,4-dione
• IUPAC传统名: 5-{1-[(2-hydroxy-3-methoxyphenyl)methyl]piperidin-4-yl}-3-[2-(1-methylpyrrolidin-2-yl)ethyl]-5-propylimidazolidine-2,4-dione
• 别名: 5-[1-(2-hydroxy-3-methoxybenzyl)-4-piperidinyl]-3-[2-(1-methyl-2-pyrrolidinyl)ethyl]-5-propyl-2,4-imidazolidinedione

理论计算性质

JChem

• Acid pKa: 8.430289
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -3.6674182
• LogD (pH = 7.4): -0.4445344
• Log P: 1.8337132
• 摩尔折射率: 132.9479 cm^3
• 极化性: 51.72887 Å^3
• 极化表面积: 85.35 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 2.48
• LOG S: -3.33
• 极化表面积: 85.35 Å^2
• 可自由旋转的化学键: 6