N-(2,3-dihydro-1H-inden-4-yl)-4-(4-methoxyphenyl)-2-methyl-3-oxopiperazine-1-carboxamide

• ChemBase编号: 817871
• 分子式: C22H25N3O3
• 平均质量: 379.4522
• 单一同位素质量: 379.18959168
• SMILES: N1(C(=O)Nc2c3c(CCC3)ccc2)C(C(=O)N(CC1)c1ccc(cc1)OC)C
• Canonical SMILES: COc1ccc(cc1)N1CCN(C(C1=O)C)C(=O)Nc1cccc2c1CCC2
• InChI: InChI=1S/C22H25N3O3/c1-15-21(26)25(17-9-11-18(28-2)12-10-17)14-13-24(15)22(27)23-20-8-4-6-16-5-3-7-19(16)20/h4,6,8-12,15H,3,5,7,13-14H2,1-2H3,(H,23,27)
• InChIKey: UALCILXBIXPZDC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2,3-dihydro-1H-inden-4-yl)-4-(4-methoxyphenyl)-2-methyl-3-oxopiperazine-1-carboxamide
• IUPAC传统名: N-(2,3-dihydro-1H-inden-4-yl)-4-(4-methoxyphenyl)-2-methyl-3-oxopiperazine-1-carboxamide
• 别名: N-(2,3-dihydro-1H-inden-4-yl)-4-(4-methoxyphenyl)-2-methyl-3-oxopiperazine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 13.419041
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.3483677
• LogD (pH = 7.4): 3.3483672
• Log P: 3.3483677
• 摩尔折射率: 108.7382 cm^3
• 极化性: 40.930798 Å^3
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.06
• LOG S: -4.58
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 3