5-[(2-chlorophenyl)methyl]-3-(2-methoxyethyl)-5-[1-(6-methylpyridine-3-carbonyl)piperidin-4-yl]imidazolidine-2,4-dione

• ChemBase编号: 427897
• 分子式: C25H29ClN4O4
• 平均质量: 484.97516
• 单一同位素质量: 484.18773311
• SMILES: N1(C(=O)NC(C1=O)(Cc1c(Cl)cccc1)C1CCN(C(=O)c2cnc(cc2)C)CC1)CCOC
• Canonical SMILES: COCCN1C(=O)NC(C1=O)(Cc1ccccc1Cl)C1CCN(CC1)C(=O)c1ccc(nc1)C
• InChI: InChI=1S/C25H29ClN4O4/c1-17-7-8-19(16-27-17)22(31)29-11-9-20(10-12-29)25(15-18-5-3-4-6-21(18)26)23(32)30(13-14-34-2)24(33)28-25/h3-8,16,20H,9-15H2,1-2H3,(H,28,33)
• InChIKey: ITGMJVDGIBMUNS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[(2-chlorophenyl)methyl]-3-(2-methoxyethyl)-5-[1-(6-methylpyridine-3-carbonyl)piperidin-4-yl]imidazolidine-2,4-dione
• IUPAC传统名: 5-[(2-chlorophenyl)methyl]-3-(2-methoxyethyl)-5-[1-(6-methylpyridine-3-carbonyl)piperidin-4-yl]imidazolidine-2,4-dione
• 别名: 5-(2-chlorobenzyl)-3-(2-methoxyethyl)-5-{1-[(6-methyl-3-pyridinyl)carbonyl]-4-piperidinyl}-2,4-imidazolidinedione

理论计算性质

JChem

• Acid pKa: 10.552163
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.0850291
• LogD (pH = 7.4): 2.1130698
• Log P: 2.1137466
• 摩尔折射率: 128.5141 cm^3
• 极化性: 49.299465 Å^3
• 极化表面积: 91.84 Å^2
• 可自由旋转的化学键: 7
• 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: -5.74
• 极化表面积: 91.84 Å^2
• 可自由旋转的化学键: 6