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

• ChemBase编号: 667454
• 分子式: C18H26F2N2O2
• 平均质量: 340.4080464
• 单一同位素质量: 340.19623452
• SMILES: N1(CC(CN2CCCC2)(O)CCC1)Cc1cc(OC(F)F)ccc1
• Canonical SMILES: FC(Oc1cccc(c1)CN1CCCC(C1)(O)CN1CCCC1)F
• InChI: InChI=1S/C18H26F2N2O2/c19-17(20)24-16-6-3-5-15(11-16)12-22-10-4-7-18(23,14-22)13-21-8-1-2-9-21/h3,5-6,11,17,23H,1-2,4,7-10,12-14H2
• InChIKey: NVNVGLSQGLRMKA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Log P: 2.8074028
• 摩尔折射率: 90.026 cm^3
• 极化性: 34.73713 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
• Acid pKa: 14.041091
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.0784829
• LogD (pH = 7.4): 0.15676184

Provided by Chembridge

• 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
• 质子受体: 4
• 质子供体: 1