1-(cyclobutylmethyl)-3-{[(2,3-dihydro-1H-inden-2-yl)amino]methyl}-3-hydroxypiperidin-2-one

• ChemBase编号: 643451
• 分子式: C20H28N2O2
• 平均质量: 328.44852
• 单一同位素质量: 328.21507815
• SMILES: C1(=O)N(CC2CCC2)CCCC1(CNC1Cc2c(C1)cccc2)O
• Canonical SMILES: O=C1N(CCCC1(O)CNC1Cc2c(C1)cccc2)CC1CCC1
• InChI: InChI=1S/C20H28N2O2/c23-19-20(24,9-4-10-22(19)13-15-5-3-6-15)14-21-18-11-16-7-1-2-8-17(16)12-18/h1-2,7-8,15,18,21,24H,3-6,9-14H2
• InChIKey: DMPSRXJBGMTNQW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.454419
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.8161774
• LogD (pH = 7.4): 0.5737259
• Log P: 2.2670598
• 摩尔折射率: 94.8273 cm^3
• 极化性: 37.121426 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: 2.93
• LOG S: -3.7
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 5