[(3R,4R)-1-[1-(3,4-difluorophenyl)piperidin-4-yl]-4-{[ethyl(methyl)amino]methyl}pyrrolidin-3-yl]methanol

• ChemBase编号: 357810
• 分子式: C20H31F2N3O
• 平均质量: 367.4764464
• 单一同位素质量: 367.24351907
• SMILES: N1(C[C@H]([C@H](C1)CO)CN(CC)C)C1CCN(c2cc(c(cc2)F)F)CC1
• Canonical SMILES: CCN(C[C@@H]1CN(C[C@@H]1CO)C1CCN(CC1)c1ccc(c(c1)F)F)C
• InChI: InChI=1S/C20H31F2N3O/c1-3-23(2)11-15-12-25(13-16(15)14-26)17-6-8-24(9-7-17)18-4-5-19(21)20(22)10-18/h4-5,10,15-17,26H,3,6-9,11-14H2,1-2H3/t15-,16-/m1/s1
• InChIKey: CGQHVGMOMRHPCI-HZPDHXFCSA-N

名称和登记号

名称

• IUPAC标准名: [(3R,4R)-1-[1-(3,4-difluorophenyl)piperidin-4-yl]-4-{[ethyl(methyl)amino]methyl}pyrrolidin-3-yl]methanol
• IUPAC传统名: [(3R,4R)-1-[1-(3,4-difluorophenyl)piperidin-4-yl]-4-{[ethyl(methyl)amino]methyl}pyrrolidin-3-yl]methanol
• 别名: ((3R*,4R*)-1-[1-(3,4-difluorophenyl)piperidin-4-yl]-4-{[ethyl(methyl)amino]methyl}pyrrolidin-3-yl)methanol

理论计算性质

JChem

• Acid pKa: 15.418186
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -4.0084043
• LogD (pH = 7.4): -1.6012051
• Log P: 1.8045535
• 摩尔折射率: 102.9899 cm^3
• 极化性: 38.789406 Å^3
• 极化表面积: 29.95 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: 3
• 质子供体: 1
• Log P: 2.36
• LOG S: -2.89
• 极化表面积: 29.95 Å^2
• 可自由旋转的化学键: 6