2-[2-({3-[(dimethylamino)methyl]-3-hydroxypiperidin-1-yl}methyl)phenoxy]-N,N-dimethylacetamide

• ChemBase编号: 738940
• 分子式: C19H31N3O3
• 平均质量: 349.46774
• 单一同位素质量: 349.23654187
• SMILES: N1(Cc2c(OCC(=O)N(C)C)cccc2)CC(CN(C)C)(O)CCC1
• Canonical SMILES: CN(CC1(O)CCCN(C1)Cc1ccccc1OCC(=O)N(C)C)C
• InChI: InChI=1S/C19H31N3O3/c1-20(2)14-19(24)10-7-11-22(15-19)12-16-8-5-6-9-17(16)25-13-18(23)21(3)4/h5-6,8-9,24H,7,10-15H2,1-4H3
• InChIKey: YIWYKIPODWCKIY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[2-({3-[(dimethylamino)methyl]-3-hydroxypiperidin-1-yl}methyl)phenoxy]-N,N-dimethylacetamide
• IUPAC传统名: 2-[2-({3-[(dimethylamino)methyl]-3-hydroxypiperidin-1-yl}methyl)phenoxy]-N,N-dimethylacetamide
• 别名: 2-[2-({3-[(dimethylamino)methyl]-3-hydroxy-1-piperidinyl}methyl)phenoxy]-N,N-dimethylacetamide

理论计算性质

JChem

• Acid pKa: 14.040691
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -4.0715294
• LogD (pH = 7.4): -1.5536404
• Log P: 0.5932399
• 摩尔折射率: 100.1763 cm^3
• 极化性: 39.092533 Å^3
• 极化表面积: 56.25 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.17
• LOG S: -2.91
• 极化表面积: 56.25 Å^2
• 可自由旋转的化学键: 7