1-[(2,2-difluoro-2H-1,3-benzodioxol-5-yl)methyl]-3-(pyrrolidin-1-ylmethyl)piperidin-3-ol

• ChemBase编号: 836311
• 分子式: C18H24F2N2O3
• 平均质量: 354.3915664
• 单一同位素质量: 354.17549908
• SMILES: C1(Oc2c(O1)ccc(c2)CN1CC(CN2CCCC2)(O)CCC1)(F)F
• Canonical SMILES: OC1(CCCN(C1)Cc1ccc2c(c1)OC(O2)(F)F)CN1CCCC1
• InChI: InChI=1S/C18H24F2N2O3/c19-18(20)24-15-5-4-14(10-16(15)25-18)11-22-9-3-6-17(23,13-22)12-21-7-1-2-8-21/h4-5,10,23H,1-3,6-9,11-13H2
• InChIKey: CRWYZUOIQJONLR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(2,2-difluoro-2H-1,3-benzodioxol-5-yl)methyl]-3-(pyrrolidin-1-ylmethyl)piperidin-3-ol
• IUPAC传统名: 1-[(2,2-difluoro-1,3-benzodioxol-5-yl)methyl]-3-(pyrrolidin-1-ylmethyl)piperidin-3-ol
• 别名: 1-[(2,2-difluoro-1,3-benzodioxol-5-yl)methyl]-3-(pyrrolidin-1-ylmethyl)piperidin-3-ol

理论计算性质

JChem

• Acid pKa: 14.041078
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.4743532
• LogD (pH = 7.4): 0.47796935
• Log P: 3.0542936
• 摩尔折射率: 87.3907 cm^3
• 极化性: 34.743282 Å^3
• 极化表面积: 45.17 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.55
• LOG S: -3.81
• 极化表面积: 45.17 Å^2
• 可自由旋转的化学键: 4