2-(2H-1,2,3-benzotriazol-2-yl)-N-{[1-(2,3-dihydro-1H-inden-2-yl)piperidin-3-yl]methyl}-N-(2-methoxyethyl)acetamide

• ChemBase编号: 331667
• 分子式: C26H33N5O2
• 平均质量: 447.57252
• 单一同位素质量: 447.26342532
• SMILES: n1(nc2c(n1)cccc2)CC(=O)N(CC1CN(C2Cc3c(C2)cccc3)CCC1)CCOC
• Canonical SMILES: COCCN(C(=O)Cn1nc2c(n1)cccc2)CC1CCCN(C1)C1Cc2c(C1)cccc2
• InChI: InChI=1S/C26H33N5O2/c1-33-14-13-30(26(32)19-31-27-24-10-4-5-11-25(24)28-31)18-20-7-6-12-29(17-20)23-15-21-8-2-3-9-22(21)16-23/h2-5,8-11,20,23H,6-7,12-19H2,1H3
• InChIKey: LIRZYXDCLOCGRY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2H-1,2,3-benzotriazol-2-yl)-N-{[1-(2,3-dihydro-1H-inden-2-yl)piperidin-3-yl]methyl}-N-(2-methoxyethyl)acetamide
• IUPAC传统名: 2-(1,2,3-benzotriazol-2-yl)-N-{[1-(2,3-dihydro-1H-inden-2-yl)piperidin-3-yl]methyl}-N-(2-methoxyethyl)acetamide
• 别名: 2-(2H-1,2,3-benzotriazol-2-yl)-N-{[1-(2,3-dihydro-1H-inden-2-yl)-3-piperidinyl]methyl}-N-(2-methoxyethyl)acetamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.1807154
• LogD (pH = 7.4): 1.1183534
• Log P: 3.199754
• 摩尔折射率: 140.8576 cm^3
• 极化性: 50.963444 Å^3
• 极化表面积: 63.49 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 3.89
• LOG S: -3.91
• 极化表面积: 63.49 Å^2
• 可自由旋转的化学键: 7