1-{[2-(difluoromethoxy)phenyl]methyl}-3-(pyrrolidin-1-ylmethyl)piperidin-3-ol

• ChemBase编号: 750707
• 分子式: C18H26F2N2O2
• 平均质量: 340.4080464
• 单一同位素质量: 340.19623452
• SMILES: N1(Cc2c(OC(F)F)cccc2)CC(CN2CCCC2)(O)CCC1
• Canonical SMILES: FC(Oc1ccccc1CN1CCCC(C1)(O)CN1CCCC1)F
• InChI: InChI=1S/C18H26F2N2O2/c19-17(20)24-16-7-2-1-6-15(16)12-22-11-5-8-18(23,14-22)13-21-9-3-4-10-21/h1-2,6-7,17,23H,3-5,8-14H2
• InChIKey: OTFJXBUMDQFYBN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[2-(difluoromethoxy)phenyl]methyl}-3-(pyrrolidin-1-ylmethyl)piperidin-3-ol
• IUPAC传统名: 1-{[2-(difluoromethoxy)phenyl]methyl}-3-(pyrrolidin-1-ylmethyl)piperidin-3-ol
• 别名: 1-[2-(difluoromethoxy)benzyl]-3-(pyrrolidin-1-ylmethyl)piperidin-3-ol

理论计算性质

JChem

• Acid pKa: 14.041022
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.4384125
• LogD (pH = 7.4): 0.29070798
• Log P: 2.8074028
• 摩尔折射率: 90.026 cm^3
• 极化性: 34.737328 Å^3
• 极化表面积: 35.94 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.54
• LOG S: -2.84
• 极化表面积: 35.94 Å^2
• 可自由旋转的化学键: 6