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

• ChemBase编号: 325478
• 分子式: C24H30N6O3
• 平均质量: 450.5334
• 单一同位素质量: 450.23793885
• SMILES: n1nc2c(n1CCCNC(=O)CC1N(Cc3cc(c(cc3)OC)C)CCNC1=O)cccc2
• Canonical SMILES: COc1ccc(cc1C)CN1CCNC(=O)C1CC(=O)NCCCn1nnc2c1cccc2
• InChI: InChI=1S/C24H30N6O3/c1-17-14-18(8-9-22(17)33-2)16-29-13-11-26-24(32)21(29)15-23(31)25-10-5-12-30-20-7-4-3-6-19(20)27-28-30/h3-4,6-9,14,21H,5,10-13,15-16H2,1-2H3,(H,25,31)(H,26,32)
• InChIKey: OBAZXKVAUBVVBS-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-methoxy-3-methylphenyl)methyl]-3-oxopiperazin-2-yl}acetamide
• IUPAC传统名: N-[3-(1,2,3-benzotriazol-1-yl)propyl]-2-{1-[(4-methoxy-3-methylphenyl)methyl]-3-oxopiperazin-2-yl}acetamide
• 别名: N-[3-(1H-1,2,3-benzotriazol-1-yl)propyl]-2-[1-(4-methoxy-3-methylbenzyl)-3-oxo-2-piperazinyl]acetamide

理论计算性质

JChem

• Acid pKa: 13.9551115
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.78273
• LogD (pH = 7.4): 1.6170496
• Log P: 1.6506634
• 摩尔折射率: 136.3583 cm^3
• 极化性: 49.273483 Å^3
• 极化表面积: 101.38 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 2
• Log P: 2.94
• LOG S: -2.98
• 极化表面积: 101.38 Å^2
• 可自由旋转的化学键: 8