3-{[(adamantan-1-yl)amino]methyl}-3-hydroxy-1-[(3-methoxyphenyl)methyl]piperidin-2-one

• ChemBase编号: 864916
• 分子式: C24H34N2O3
• 平均质量: 398.53836
• 单一同位素质量: 398.25694296
• SMILES: C1(=O)N(Cc2cc(OC)ccc2)CCCC1(CNC12CC3CC(C1)CC(C2)C3)O
• Canonical SMILES: COc1cccc(c1)CN1CCCC(C1=O)(O)CNC12CC3CC(C2)CC(C1)C3
• InChI: InChI=1S/C24H34N2O3/c1-29-21-5-2-4-17(11-21)15-26-7-3-6-24(28,22(26)27)16-25-23-12-18-8-19(13-23)10-20(9-18)14-23/h2,4-5,11,18-20,25,28H,3,6-10,12-16H2,1H3
• InChIKey: LXNCLJBMMLQZAS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[(adamantan-1-yl)amino]methyl}-3-hydroxy-1-[(3-methoxyphenyl)methyl]piperidin-2-one
• IUPAC传统名: 3-[(adamantan-1-ylamino)methyl]-3-hydroxy-1-[(3-methoxyphenyl)methyl]piperidin-2-one
• 别名: 3-[(1-adamantylamino)methyl]-3-hydroxy-1-(3-methoxybenzyl)-2-piperidinone

理论计算性质

JChem

• Acid pKa: 12.472015
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.6276666
• LogD (pH = 7.4): 0.12950034
• Log P: 2.5873322
• 摩尔折射率: 112.6295 cm^3
• 极化性: 44.588093 Å^3
• 极化表面积: 61.8 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: 4
• 质子供体: 2
• Log P: 3.67
• LOG S: -3.91
• 极化表面积: 61.8 Å^2
• 可自由旋转的化学键: 5