3-[(dimethylamino)methyl]-1-{[4-(2-phenylethoxy)phenyl]methyl}piperidin-3-ol

• ChemBase编号: 569857
• 分子式: C23H32N2O2
• 平均质量: 368.51238
• 单一同位素质量: 368.24637827
• SMILES: N1(CC(CN(C)C)(O)CCC1)Cc1ccc(cc1)OCCc1ccccc1
• Canonical SMILES: CN(CC1(O)CCCN(C1)Cc1ccc(cc1)OCCc1ccccc1)C
• InChI: InChI=1S/C23H32N2O2/c1-24(2)18-23(26)14-6-15-25(19-23)17-21-9-11-22(12-10-21)27-16-13-20-7-4-3-5-8-20/h3-5,7-12,26H,6,13-19H2,1-2H3
• InChIKey: KYIFPPPIABIKHC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(dimethylamino)methyl]-1-{[4-(2-phenylethoxy)phenyl]methyl}piperidin-3-ol
• IUPAC传统名: 3-[(dimethylamino)methyl]-1-{[4-(2-phenylethoxy)phenyl]methyl}piperidin-3-ol
• 别名: 3-[(dimethylamino)methyl]-1-[4-(2-phenylethoxy)benzyl]-3-piperidinol

理论计算性质

JChem

• Acid pKa: 14.041788
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.3519895
• LogD (pH = 7.4): 1.263515
• Log P: 3.4879813
• 摩尔折射率: 111.8437 cm^3
• 极化性: 43.75205 Å^3
• 极化表面积: 35.94 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.25
• LOG S: -3.65
• 极化表面积: 35.94 Å^2
• 可自由旋转的化学键: 8