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

• ChemBase编号: 550081
• 分子式: C22H32N2O2
• 平均质量: 356.50168
• 单一同位素质量: 356.24637827
• SMILES: C1(=O)N(CC2CCCCC2)CCCC1(CNC1Cc2c(C1)cccc2)O
• Canonical SMILES: O=C1N(CCCC1(O)CNC1Cc2c(C1)cccc2)CC1CCCCC1
• InChI: InChI=1S/C22H32N2O2/c25-21-22(26,11-6-12-24(21)15-17-7-2-1-3-8-17)16-23-20-13-18-9-4-5-10-19(18)14-20/h4-5,9-10,17,20,23,26H,1-3,6-8,11-16H2
• InChIKey: DSJSMAZTKIZMSY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(cyclohexylmethyl)-3-{[(2,3-dihydro-1H-inden-2-yl)amino]methyl}-3-hydroxypiperidin-2-one
• IUPAC传统名: 1-(cyclohexylmethyl)-3-[(2,3-dihydro-1H-inden-2-ylamino)methyl]-3-hydroxypiperidin-2-one
• 别名: 1-(cyclohexylmethyl)-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): 0.07295993
• LogD (pH = 7.4): 1.4628632
• Log P: 3.1561973
• 摩尔折射率: 104.0293 cm^3
• 极化性: 40.80717 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: 4.05
• LOG S: -4.31
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 5