3-{1-[2-(2H-1,2,3-benzotriazol-2-yl)acetyl]piperidin-3-yl}-1-(4-methylpiperazin-1-yl)propan-1-one

• ChemBase编号: 484777
• 分子式: C21H30N6O2
• 平均质量: 398.5019
• 单一同位素质量: 398.24302423
• SMILES: n1(nc2c(n1)cccc2)CC(=O)N1CC(CCC(=O)N2CCN(CC2)C)CCC1
• Canonical SMILES: CN1CCN(CC1)C(=O)CCC1CCCN(C1)C(=O)Cn1nc2c(n1)cccc2
• InChI: InChI=1S/C21H30N6O2/c1-24-11-13-25(14-12-24)20(28)9-8-17-5-4-10-26(15-17)21(29)16-27-22-18-6-2-3-7-19(18)23-27/h2-3,6-7,17H,4-5,8-16H2,1H3
• InChIKey: GTNMOPYGCIRNTN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{1-[2-(2H-1,2,3-benzotriazol-2-yl)acetyl]piperidin-3-yl}-1-(4-methylpiperazin-1-yl)propan-1-one
• IUPAC传统名: 3-{1-[2-(1,2,3-benzotriazol-2-yl)acetyl]piperidin-3-yl}-1-(4-methylpiperazin-1-yl)propan-1-one
• 别名: 2-(2-{3-[3-(4-methyl-1-piperazinyl)-3-oxopropyl]-1-piperidinyl}-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): -0.6882663
• LogD (pH = 7.4): 0.71391916
• Log P: 0.8767396
• 摩尔折射率: 122.4431 cm^3
• 极化性: 43.874573 Å^3
• 极化表面积: 74.57 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 1.56
• LOG S: -1.24
• 极化表面积: 74.57 Å^2
• 可自由旋转的化学键: 5