4-(3-cyclopropylpropanoyl)-3-methyl-1-[(4-methylphenyl)methyl]piperazin-2-one

• ChemBase编号: 864470
• 分子式: C19H26N2O2
• 平均质量: 314.42194
• 单一同位素质量: 314.19942808
• SMILES: N1(C(C(=O)N(CC1)Cc1ccc(cc1)C)C)C(=O)CCC1CC1
• Canonical SMILES: CC1C(=O)N(CCN1C(=O)CCC1CC1)Cc1ccc(cc1)C
• InChI: InChI=1S/C19H26N2O2/c1-14-3-5-17(6-4-14)13-20-11-12-21(15(2)19(20)23)18(22)10-9-16-7-8-16/h3-6,15-16H,7-13H2,1-2H3
• InChIKey: XYNPMPWLPYVHRW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(3-cyclopropylpropanoyl)-3-methyl-1-[(4-methylphenyl)methyl]piperazin-2-one
• IUPAC传统名: 4-(3-cyclopropylpropanoyl)-3-methyl-1-[(4-methylphenyl)methyl]piperazin-2-one
• 别名: 4-(3-cyclopropylpropanoyl)-3-methyl-1-(4-methylbenzyl)piperazin-2-one

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.5835567
• LogD (pH = 7.4): 2.583557
• Log P: 2.583557
• 摩尔折射率: 90.7135 cm^3
• 极化性: 35.146347 Å^3
• 极化表面积: 40.62 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: 2
• 质子供体: 0
• Log P: 3.84
• LOG S: -4.78
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 5