2-(3,4-dichlorophenyl)-1-{3-[4-(hydroxymethyl)piperidin-1-yl]piperidin-1-yl}ethan-1-one

• ChemBase编号: 347988
• 分子式: C19H26Cl2N2O2
• 平均质量: 385.32794
• 单一同位素质量: 384.13713344
• SMILES: N1(C(=O)Cc2cc(c(cc2)Cl)Cl)CC(N2CCC(CC2)CO)CCC1
• Canonical SMILES: OCC1CCN(CC1)C1CCCN(C1)C(=O)Cc1ccc(c(c1)Cl)Cl
• InChI: InChI=1S/C19H26Cl2N2O2/c20-17-4-3-15(10-18(17)21)11-19(25)23-7-1-2-16(12-23)22-8-5-14(13-24)6-9-22/h3-4,10,14,16,24H,1-2,5-9,11-13H2
• InChIKey: JLOPPOMPSHVJRQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3,4-dichlorophenyl)-1-{3-[4-(hydroxymethyl)piperidin-1-yl]piperidin-1-yl}ethan-1-one
• IUPAC传统名: 2-(3,4-dichlorophenyl)-1-{3-[4-(hydroxymethyl)piperidin-1-yl]piperidin-1-yl}ethanone
• 别名: {1'-[(3,4-dichlorophenyl)acetyl]-1,3'-bipiperidin-4-yl}methanol

理论计算性质

JChem

• Acid pKa: 15.467189
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.33593783
• LogD (pH = 7.4): 1.3544606
• Log P: 2.7223623
• 摩尔折射率: 102.3634 cm^3
• 极化性: 39.94856 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: 2.8
• LOG S: -4.4
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 4