4-(4-chlorophenyl)-1-[4-(4-hydroxypiperidin-1-yl)piperidin-1-yl]butan-1-one

• ChemBase编号: 546217
• 分子式: C20H29ClN2O2
• 平均质量: 364.90946
• 单一同位素质量: 364.19175586
• SMILES: N1(C(=O)CCCc2ccc(Cl)cc2)CCC(N2CCC(CC2)O)CC1
• Canonical SMILES: OC1CCN(CC1)C1CCN(CC1)C(=O)CCCc1ccc(cc1)Cl
• InChI: InChI=1S/C20H29ClN2O2/c21-17-6-4-16(5-7-17)2-1-3-20(25)23-12-8-18(9-13-23)22-14-10-19(24)11-15-22/h4-7,18-19,24H,1-3,8-15H2
• InChIKey: MTVODRGKXHKWDJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(4-chlorophenyl)-1-[4-(4-hydroxypiperidin-1-yl)piperidin-1-yl]butan-1-one
• IUPAC传统名: 4-(4-chlorophenyl)-1-[4-(4-hydroxypiperidin-1-yl)piperidin-1-yl]butan-1-one
• 别名: 1'-[4-(4-chlorophenyl)butanoyl]-1,4'-bipiperidin-4-ol

理论计算性质

JChem

• Acid pKa: 15.179258
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.1445677
• LogD (pH = 7.4): 0.4153861
• Log P: 2.0894513
• 摩尔折射率: 102.1634 cm^3
• 极化性: 39.86842 Å^3
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.7
• LOG S: -4.17
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 5