1-{3-[(dimethylamino)methyl]-3-hydroxypiperidin-1-yl}-2-(naphthalen-1-yl)ethan-1-one

• ChemBase编号: 546816
• 分子式: C20H26N2O2
• 平均质量: 326.43264
• 单一同位素质量: 326.19942808
• SMILES: N1(C(=O)Cc2c3c(ccc2)cccc3)CC(CN(C)C)(O)CCC1
• Canonical SMILES: CN(CC1(O)CCCN(C1)C(=O)Cc1cccc2c1cccc2)C
• InChI: InChI=1S/C20H26N2O2/c1-21(2)14-20(24)11-6-12-22(15-20)19(23)13-17-9-5-8-16-7-3-4-10-18(16)17/h3-5,7-10,24H,6,11-15H2,1-2H3
• InChIKey: BCNFMWLBZAKSJE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{3-[(dimethylamino)methyl]-3-hydroxypiperidin-1-yl}-2-(naphthalen-1-yl)ethan-1-one
• IUPAC传统名: 1-{3-[(dimethylamino)methyl]-3-hydroxypiperidin-1-yl}-2-(naphthalen-1-yl)ethanone
• 别名: 3-[(dimethylamino)methyl]-1-(1-naphthylacetyl)-3-piperidinol

理论计算性质

JChem

• Acid pKa: 14.023269
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.2382833
• LogD (pH = 7.4): 0.35869792
• Log P: 1.9587561
• 摩尔折射率: 96.8436 cm^3
• 极化性: 38.907833 Å^3
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.19
• LOG S: -3.45
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 4