4-(2,3-dihydro-1H-indene-1-carbonyl)-1-[(4-methylphenyl)methyl]piperazin-2-one

• ChemBase编号: 426490
• 分子式: C22H24N2O2
• 平均质量: 348.43816
• 单一同位素质量: 348.18377802
• SMILES: N1(C(=O)C2c3c(CC2)cccc3)CC(=O)N(Cc2ccc(cc2)C)CC1
• Canonical SMILES: Cc1ccc(cc1)CN1CCN(CC1=O)C(=O)C1CCc2c1cccc2
• InChI: InChI=1S/C22H24N2O2/c1-16-6-8-17(9-7-16)14-23-12-13-24(15-21(23)25)22(26)20-11-10-18-4-2-3-5-19(18)20/h2-9,20H,10-15H2,1H3
• InChIKey: OCYHVKHLYACUSU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(2,3-dihydro-1H-indene-1-carbonyl)-1-[(4-methylphenyl)methyl]piperazin-2-one
• IUPAC传统名: 4-(2,3-dihydro-1H-indene-1-carbonyl)-1-[(4-methylphenyl)methyl]piperazin-2-one
• 别名: 4-(2,3-dihydro-1H-inden-1-ylcarbonyl)-1-(4-methylbenzyl)-2-piperazinone

理论计算性质

JChem

• Acid pKa: 19.416142
• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.0288477
• LogD (pH = 7.4): 3.0288477
• Log P: 3.0288477
• 摩尔折射率: 102.1797 cm^3
• 极化性: 39.215446 Å^3
• 极化表面积: 40.62 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: 2
• 质子供体: 0
• Log P: 3.16
• LOG S: -4.44
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 3