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

• ChemBase编号: 681583
• 分子式: C28H44N4O3
• 平均质量: 484.67396
• 单一同位素质量: 484.34134129
• SMILES: N1(C(=O)NC(C1=O)(C1CCN(Cc2cc(c(cc2C)OC)C)CC1)CCC)CCC1N(CCC1)C
• Canonical SMILES: CCCC1(NC(=O)N(C1=O)CCC1CCCN1C)C1CCN(CC1)Cc1cc(C)c(cc1C)OC
• InChI: InChI=1S/C28H44N4O3/c1-6-12-28(26(33)32(27(34)29-28)16-11-24-8-7-13-30(24)4)23-9-14-31(15-10-23)19-22-17-21(3)25(35-5)18-20(22)2/h17-18,23-24H,6-16,19H2,1-5H3,(H,29,34)
• InChIKey: BNCYAXLSPAJDBI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.777552
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.2656987
• LogD (pH = 7.4): 1.012582
• Log P: 4.010489
• 摩尔折射率: 141.0494 cm^3
• 极化性: 54.646297 Å^3
• 极化表面积: 65.12 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: 5
• 质子供体: 1
• Log P: 4.22
• LOG S: -4.51
• 极化表面积: 65.12 Å^2
• 可自由旋转的化学键: 6