N-[3-(1H-1,2,3-benzotriazol-1-yl)propyl]-2-{1-[(4-methylphenyl)methyl]-3-oxopiperazin-2-yl}acetamide

• ChemBase编号: 503191
• 分子式: C23H28N6O2
• 平均质量: 420.50742
• 单一同位素质量: 420.22737417
• SMILES: n1nc2c(n1CCCNC(=O)CC1N(Cc3ccc(cc3)C)CCNC1=O)cccc2
• Canonical SMILES: O=C(CC1C(=O)NCCN1Cc1ccc(cc1)C)NCCCn1nnc2c1cccc2
• InChI: InChI=1S/C23H28N6O2/c1-17-7-9-18(10-8-17)16-28-14-12-25-23(31)21(28)15-22(30)24-11-4-13-29-20-6-3-2-5-19(20)26-27-29/h2-3,5-10,21H,4,11-16H2,1H3,(H,24,30)(H,25,31)
• InChIKey: NWSPXBNNBNAGRB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-(1H-1,2,3-benzotriazol-1-yl)propyl]-2-{1-[(4-methylphenyl)methyl]-3-oxopiperazin-2-yl}acetamide
• IUPAC传统名: N-[3-(1,2,3-benzotriazol-1-yl)propyl]-2-{1-[(4-methylphenyl)methyl]-3-oxopiperazin-2-yl}acetamide
• 别名: N-[3-(1H-1,2,3-benzotriazol-1-yl)propyl]-2-[1-(4-methylbenzyl)-3-oxo-2-piperazinyl]acetamide

理论计算性质

JChem

• Acid pKa: 14.247003
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.6915039
• LogD (pH = 7.4): 1.7465968
• Log P: 1.8083346
• 摩尔折射率: 129.8951 cm^3
• 极化性: 46.75591 Å^3
• 极化表面积: 92.15 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: 6
• 质子供体: 2
• Log P: 3.02
• LOG S: -2.97
• 极化表面积: 92.15 Å^2
• 可自由旋转的化学键: 8