2-(3,4-dichlorophenyl)-1-{3-[(dimethylamino)methyl]-3-hydroxypiperidin-1-yl}ethan-1-one

• ChemBase编号: 710141
• 分子式: C16H22Cl2N2O2
• 平均质量: 345.26408
• 单一同位素质量: 344.10583331
• SMILES: N1(C(=O)Cc2cc(c(cc2)Cl)Cl)CC(CN(C)C)(O)CCC1
• Canonical SMILES: CN(CC1(O)CCCN(C1)C(=O)Cc1ccc(c(c1)Cl)Cl)C
• InChI: InChI=1S/C16H22Cl2N2O2/c1-19(2)10-16(22)6-3-7-20(11-16)15(21)9-12-4-5-13(17)14(18)8-12/h4-5,8,22H,3,6-7,9-11H2,1-2H3
• InChIKey: MJQLNFUVGLPHFD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3,4-dichlorophenyl)-1-{3-[(dimethylamino)methyl]-3-hydroxypiperidin-1-yl}ethan-1-one
• IUPAC传统名: 2-(3,4-dichlorophenyl)-1-{3-[(dimethylamino)methyl]-3-hydroxypiperidin-1-yl}ethanone
• 别名: 1-[(3,4-dichlorophenyl)acetyl]-3-[(dimethylamino)methyl]-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): -1.0196707
• LogD (pH = 7.4): 0.5773105
• Log P: 2.1773686
• 摩尔折射率: 90.003 cm^3
• 极化性: 35.163616 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: 2.03
• LOG S: -3.45
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 4