N-(cyclopropylmethyl)-2-{1-[(4-methylphenyl)methyl]-3-oxopiperazin-2-yl}-N-propylacetamide

• ChemBase编号: 649853
• 分子式: C21H31N3O2
• 平均质量: 357.48974
• 单一同位素质量: 357.24162725
• SMILES: C(C1N(Cc2ccc(cc2)C)CCNC1=O)C(=O)N(CC1CC1)CCC
• Canonical SMILES: CCCN(C(=O)CC1C(=O)NCCN1Cc1ccc(cc1)C)CC1CC1
• InChI: InChI=1S/C21H31N3O2/c1-3-11-24(15-18-8-9-18)20(25)13-19-21(26)22-10-12-23(19)14-17-6-4-16(2)5-7-17/h4-7,18-19H,3,8-15H2,1-2H3,(H,22,26)
• InChIKey: QAFKSLHOALFARK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(cyclopropylmethyl)-2-{1-[(4-methylphenyl)methyl]-3-oxopiperazin-2-yl}-N-propylacetamide
• IUPAC传统名: N-(cyclopropylmethyl)-2-{1-[(4-methylphenyl)methyl]-3-oxopiperazin-2-yl}-N-propylacetamide
• 别名: N-(cyclopropylmethyl)-2-[1-(4-methylbenzyl)-3-oxo-2-piperazinyl]-N-propylacetamide

理论计算性质

JChem

• Acid pKa: 14.489749
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.3048579
• LogD (pH = 7.4): 2.3227458
• Log P: 2.3785253
• 摩尔折射率: 103.8359 cm^3
• 极化性: 40.35729 Å^3
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.66
• LOG S: -3.22
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 8