2-(2H-1,2,3-benzotriazol-2-yl)-1-[3-(hydroxymethyl)-3-[(2-methylphenyl)methyl]piperidin-1-yl]ethan-1-one

• ChemBase编号: 384243
• 分子式: C22H26N4O2
• 平均质量: 378.46744
• 单一同位素质量: 378.20557609
• SMILES: n1(nc2c(n1)cccc2)CC(=O)N1CC(Cc2c(C)cccc2)(CO)CCC1
• Canonical SMILES: OCC1(CCCN(C1)C(=O)Cn1nc2c(n1)cccc2)Cc1ccccc1C
• InChI: InChI=1S/C22H26N4O2/c1-17-7-2-3-8-18(17)13-22(16-27)11-6-12-25(15-22)21(28)14-26-23-19-9-4-5-10-20(19)24-26/h2-5,7-10,27H,6,11-16H2,1H3
• InChIKey: WAMBKMMKKOQHTQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2H-1,2,3-benzotriazol-2-yl)-1-[3-(hydroxymethyl)-3-[(2-methylphenyl)methyl]piperidin-1-yl]ethan-1-one
• IUPAC传统名: 2-(1,2,3-benzotriazol-2-yl)-1-[3-(hydroxymethyl)-3-[(2-methylphenyl)methyl]piperidin-1-yl]ethanone
• 别名: [1-(2H-1,2,3-benzotriazol-2-ylacetyl)-3-(2-methylbenzyl)-3-piperidinyl]methanol

理论计算性质

JChem

• Acid pKa: 15.059617
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.0093384
• LogD (pH = 7.4): 3.0093386
• Log P: 3.0093386
• 摩尔折射率: 119.82 cm^3
• 极化性: 42.80168 Å^3
• 极化表面积: 71.25 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: 5
• 质子供体: 1
• Log P: 2.9
• LOG S: -3.97
• 极化表面积: 71.25 Å^2
• 可自由旋转的化学键: 5