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

• ChemBase编号: 645644
• 分子式: C24H30N6O
• 平均质量: 418.5346
• 单一同位素质量: 418.24810961
• SMILES: n1(nc2c(n1)cccc2)CC(=O)N1CC(N2CCN(c3c(C)cccc3)CC2)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)N1CCN(CC1)c1ccccc1C)Cn1nc2c(n1)cccc2
• InChI: InChI=1S/C24H30N6O/c1-19-7-2-5-11-23(19)28-15-13-27(14-16-28)20-8-6-12-29(17-20)24(31)18-30-25-21-9-3-4-10-22(21)26-30/h2-5,7,9-11,20H,6,8,12-18H2,1H3
• InChIKey: HFCQGBWQYKKUHM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2H-1,2,3-benzotriazol-2-yl)-1-{3-[4-(2-methylphenyl)piperazin-1-yl]piperidin-1-yl}ethan-1-one
• IUPAC传统名: 2-(1,2,3-benzotriazol-2-yl)-1-{3-[4-(2-methylphenyl)piperazin-1-yl]piperidin-1-yl}ethanone
• 别名: 2-(2-{3-[4-(2-methylphenyl)-1-piperazinyl]-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): 1.2124064
• LogD (pH = 7.4): 2.9011407
• Log P: 3.3408463
• 摩尔折射率: 134.1165 cm^3
• 极化性: 47.810917 Å^3
• 极化表面积: 57.5 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: 3.32
• LOG S: -3.77
• 极化表面积: 57.5 Å^2
• 可自由旋转的化学键: 4