3-(1H-1,2,3-benzotriazol-1-yl)-1-[2-methyl-4-(2-methylphenyl)piperazin-1-yl]propan-1-one

• ChemBase编号: 772658
• 分子式: C21H25N5O
• 平均质量: 363.4561
• 单一同位素质量: 363.20591045
• SMILES: n1nc2c(n1CCC(=O)N1C(CN(c3c(C)cccc3)CC1)C)cccc2
• Canonical SMILES: CC1CN(CCN1C(=O)CCn1nnc2c1cccc2)c1ccccc1C
• InChI: InChI=1S/C21H25N5O/c1-16-7-3-5-9-19(16)24-13-14-25(17(2)15-24)21(27)11-12-26-20-10-6-4-8-18(20)22-23-26/h3-10,17H,11-15H2,1-2H3
• InChIKey: NVCJNFBWYLVXOY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(1H-1,2,3-benzotriazol-1-yl)-1-[2-methyl-4-(2-methylphenyl)piperazin-1-yl]propan-1-one
• IUPAC传统名: 3-(1,2,3-benzotriazol-1-yl)-1-[2-methyl-4-(2-methylphenyl)piperazin-1-yl]propan-1-one
• 别名: 1-{3-[2-methyl-4-(2-methylphenyl)-1-piperazinyl]-3-oxopropyl}-1H-1,2,3-benzotriazole

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.4401052
• LogD (pH = 7.4): 3.448492
• Log P: 3.4486
• 摩尔折射率: 117.6823 cm^3
• 极化性: 41.490944 Å^3
• 极化表面积: 54.26 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.22
• LOG S: -4.6
• 极化表面积: 54.26 Å^2
• 可自由旋转的化学键: 4