3-{[(2,3-dihydro-1H-inden-2-yl)amino]methyl}-3-hydroxy-1-(2-phenylethyl)piperidin-2-one

• ChemBase编号: 708494
• 分子式: C23H28N2O2
• 平均质量: 364.48062
• 单一同位素质量: 364.21507815
• SMILES: C1(=O)C(CNC2Cc3c(C2)cccc3)(O)CCCN1CCc1ccccc1
• Canonical SMILES: O=C1N(CCCC1(O)CNC1Cc2c(C1)cccc2)CCc1ccccc1
• InChI: InChI=1S/C23H28N2O2/c26-22-23(27,17-24-21-15-19-9-4-5-10-20(19)16-21)12-6-13-25(22)14-11-18-7-2-1-3-8-18/h1-5,7-10,21,24,27H,6,11-17H2
• InChIKey: QJIOSYILVIUHBZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[(2,3-dihydro-1H-inden-2-yl)amino]methyl}-3-hydroxy-1-(2-phenylethyl)piperidin-2-one
• IUPAC传统名: 3-[(2,3-dihydro-1H-inden-2-ylamino)methyl]-3-hydroxy-1-(2-phenylethyl)piperidin-2-one
• 别名: 3-[(2,3-dihydro-1H-inden-2-ylamino)methyl]-3-hydroxy-1-(2-phenylethyl)-2-piperidinone

理论计算性质

JChem

• Acid pKa: 12.454405
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.028189017
• LogD (pH = 7.4): 1.3617142
• Log P: 3.0550482
• 摩尔折射率: 107.6519 cm^3
• 极化性: 41.93118 Å^3
• 极化表面积: 52.57 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: 3
• 质子供体: 2
• Log P: 3.5
• LOG S: -4.5
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 6