2-(3-chloro-2,6-difluorophenyl)-1-[4-(4-hydroxypiperidin-1-yl)piperidin-1-yl]ethan-1-one

• ChemBase编号: 831222
• 分子式: C18H23ClF2N2O2
• 平均质量: 372.8372264
• 单一同位素质量: 372.14161211
• SMILES: c1(CC(=O)N2CCC(N3CCC(CC3)O)CC2)c(c(ccc1F)Cl)F
• Canonical SMILES: OC1CCN(CC1)C1CCN(CC1)C(=O)Cc1c(F)ccc(c1F)Cl
• InChI: InChI=1S/C18H23ClF2N2O2/c19-15-1-2-16(20)14(18(15)21)11-17(25)23-7-3-12(4-8-23)22-9-5-13(24)6-10-22/h1-2,12-13,24H,3-11H2
• InChIKey: HBOFBLOLRKDVFQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-chloro-2,6-difluorophenyl)-1-[4-(4-hydroxypiperidin-1-yl)piperidin-1-yl]ethan-1-one
• IUPAC传统名: 2-(3-chloro-2,6-difluorophenyl)-1-[4-(4-hydroxypiperidin-1-yl)piperidin-1-yl]ethanone
• 别名: 1'-[(3-chloro-2,6-difluorophenyl)acetyl]-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): -1.7483009
• LogD (pH = 7.4): -0.18834724
• Log P: 1.4857179
• 摩尔折射率: 93.3942 cm^3
• 极化性: 35.660423 Å^3
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.99
• LOG S: -3.62
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 3