2-(2H-1,2,3-benzotriazol-2-yl)-1-[4-(hydroxymethyl)-4-(2-phenylethyl)piperidin-1-yl]ethan-1-one

• ChemBase编号: 375521
• 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)N1CCC(CC1)(CCc1ccccc1)CO
• Canonical SMILES: OCC1(CCN(CC1)C(=O)Cn1nc2c(n1)cccc2)CCc1ccccc1
• InChI: InChI=1S/C22H26N4O2/c27-17-22(11-10-18-6-2-1-3-7-18)12-14-25(15-13-22)21(28)16-26-23-19-8-4-5-9-20(19)24-26/h1-9,27H,10-17H2
• InChIKey: QPYVUEOENSDCIT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2H-1,2,3-benzotriazol-2-yl)-1-[4-(hydroxymethyl)-4-(2-phenylethyl)piperidin-1-yl]ethan-1-one
• IUPAC传统名: 2-(1,2,3-benzotriazol-2-yl)-1-[4-(hydroxymethyl)-4-(2-phenylethyl)piperidin-1-yl]ethanone
• 别名: [1-(2H-1,2,3-benzotriazol-2-ylacetyl)-4-(2-phenylethyl)-4-piperidinyl]methanol

理论计算性质

JChem

• Acid pKa: 15.105164
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.784578
• LogD (pH = 7.4): 2.7845786
• Log P: 2.7845786
• 摩尔折射率: 119.5338 cm^3
• 极化性: 42.803337 Å^3
• 极化表面积: 71.25 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.98
• LOG S: -4.14
• 极化表面积: 71.25 Å^2
• 可自由旋转的化学键: 6