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

• ChemBase编号: 565730
• 分子式: C18H26F2N2O2
• 平均质量: 340.4080464
• 单一同位素质量: 340.19623452
• SMILES: C1(CN(Cc2cc(OC(F)F)ccc2)CC1)(CN1CCCCC1)O
• Canonical SMILES: FC(Oc1cccc(c1)CN1CCC(C1)(O)CN1CCCCC1)F
• InChI: InChI=1S/C18H26F2N2O2/c19-17(20)24-16-6-4-5-15(11-16)12-22-10-7-18(23,14-22)13-21-8-2-1-3-9-21/h4-6,11,17,23H,1-3,7-10,12-14H2
• InChIKey: PDLDVDNQUHMSPR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.001839
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.1131935
• LogD (pH = 7.4): 0.21075521
• Log P: 2.734609
• 摩尔折射率: 89.9824 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

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