2-(2H-1,2,3-benzotriazol-2-yl)-1-{4-[(3-methylpyridin-2-yl)methyl]piperazin-1-yl}ethan-1-one

• ChemBase编号: 612926
• 分子式: C19H22N6O
• 平均质量: 350.41758
• 单一同位素质量: 350.18550935
• SMILES: n1(nc2c(n1)cccc2)CC(=O)N1CCN(Cc2ncccc2C)CC1
• Canonical SMILES: O=C(N1CCN(CC1)Cc1ncccc1C)Cn1nc2c(n1)cccc2
• InChI: InChI=1S/C19H22N6O/c1-15-5-4-8-20-18(15)13-23-9-11-24(12-10-23)19(26)14-25-21-16-6-2-3-7-17(16)22-25/h2-8H,9-14H2,1H3
• InChIKey: PXJZXHXKDHQOMR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2H-1,2,3-benzotriazol-2-yl)-1-{4-[(3-methylpyridin-2-yl)methyl]piperazin-1-yl}ethan-1-one
• IUPAC传统名: 2-(1,2,3-benzotriazol-2-yl)-1-{4-[(3-methylpyridin-2-yl)methyl]piperazin-1-yl}ethanone
• 别名: 2-(2-{4-[(3-methyl-2-pyridinyl)methyl]-1-piperazinyl}-2-oxoethyl)-2H-1,2,3-benzotriazole

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.0333858
• LogD (pH = 7.4): 1.5412538
• Log P: 1.5537895
• 摩尔折射率: 110.3212 cm^3
• 极化性: 39.122135 Å^3
• 极化表面积: 67.15 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: 5
• 质子供体: 0
• Log P: 1.88
• LOG S: -2.06
• 极化表面积: 67.15 Å^2
• 可自由旋转的化学键: 4