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

• ChemBase编号: 640101
• 分子式: C23H28N2O2
• 平均质量: 364.48062
• 单一同位素质量: 364.21507815
• SMILES: C1(=O)N(Cc2cc(ccc2)C)CCCC1(CNC1Cc2c(C1)cccc2)O
• Canonical SMILES: Cc1cccc(c1)CN1CCCC(C1=O)(O)CNC1Cc2c(C1)cccc2
• InChI: InChI=1S/C23H28N2O2/c1-17-6-4-7-18(12-17)15-25-11-5-10-23(27,22(25)26)16-24-21-13-19-8-2-3-9-20(19)14-21/h2-4,6-9,12,21,24,27H,5,10-11,13-16H2,1H3
• InChIKey: WXHTWPBQGRQNDZ-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-[(3-methylphenyl)methyl]piperidin-2-one
• IUPAC传统名: 3-[(2,3-dihydro-1H-inden-2-ylamino)methyl]-3-hydroxy-1-[(3-methylphenyl)methyl]piperidin-2-one
• 别名: 3-[(2,3-dihydro-1H-inden-2-ylamino)methyl]-3-hydroxy-1-(3-methylbenzyl)-2-piperidinone

理论计算性质

JChem

• Acid pKa: 12.45297
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.19657381
• LogD (pH = 7.4): 1.5864825
• Log P: 3.2798085
• 摩尔折射率: 107.9381 cm^3
• 极化性: 41.850372 Å^3
• 极化表面积: 52.57 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: 3
• 质子供体: 2
• Log P: 3.57
• LOG S: -4.61
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 5