5-{1-[2-(4-chloro-2-methylphenoxy)acetyl]piperidin-4-yl}-3-(2,3-dihydro-1H-inden-2-yl)-5-methylimidazolidine-2,4-dione

• ChemBase编号: 332545
• 分子式: C27H30ClN3O4
• 平均质量: 495.9978
• 单一同位素质量: 495.19248414
• SMILES: N1(C(=O)NC(C1=O)(C1CCN(C(=O)COc2c(cc(cc2)Cl)C)CC1)C)C1Cc2c(C1)cccc2
• Canonical SMILES: Clc1ccc(c(c1)C)OCC(=O)N1CCC(CC1)C1(C)NC(=O)N(C1=O)C1Cc2c(C1)cccc2
• InChI: InChI=1S/C27H30ClN3O4/c1-17-13-21(28)7-8-23(17)35-16-24(32)30-11-9-20(10-12-30)27(2)25(33)31(26(34)29-27)22-14-18-5-3-4-6-19(18)15-22/h3-8,13,20,22H,9-12,14-16H2,1-2H3,(H,29,34)
• InChIKey: CLABDZQSYMUFEX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{1-[2-(4-chloro-2-methylphenoxy)acetyl]piperidin-4-yl}-3-(2,3-dihydro-1H-inden-2-yl)-5-methylimidazolidine-2,4-dione
• IUPAC传统名: 5-{1-[2-(4-chloro-2-methylphenoxy)acetyl]piperidin-4-yl}-3-(2,3-dihydro-1H-inden-2-yl)-5-methylimidazolidine-2,4-dione
• 别名: 5-{1-[(4-chloro-2-methylphenoxy)acetyl]-4-piperidinyl}-3-(2,3-dihydro-1H-inden-2-yl)-5-methyl-2,4-imidazolidinedione

理论计算性质

JChem

• Acid pKa: 11.355498
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.879638
• LogD (pH = 7.4): 3.879591
• Log P: 3.8796384
• 摩尔折射率: 133.0972 cm^3
• 极化性: 51.47218 Å^3
• 极化表面积: 78.95 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.91
• LOG S: -7.17
• 极化表面积: 78.95 Å^2
• 可自由旋转的化学键: 5