[(3R,4R)-4-[(dimethylamino)methyl]-1-[1-(4-fluoro-2-methylphenyl)piperidin-4-yl]pyrrolidin-3-yl]methanol

• ChemBase编号: 673031
• 分子式: C20H32FN3O
• 平均质量: 349.4859832
• 单一同位素质量: 349.25294088
• SMILES: N1(C[C@H]([C@H](C1)CO)CN(C)C)C1CCN(c2c(cc(cc2)F)C)CC1
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN(C)C)C1CCN(CC1)c1ccc(cc1C)F
• InChI: InChI=1S/C20H32FN3O/c1-15-10-18(21)4-5-20(15)23-8-6-19(7-9-23)24-12-16(11-22(2)3)17(13-24)14-25/h4-5,10,16-17,19,25H,6-9,11-14H2,1-3H3/t16-,17-/m1/s1
• InChIKey: RFLMVHFWGBHLKB-IAGOWNOFSA-N

名称和登记号

名称

• IUPAC标准名: [(3R,4R)-4-[(dimethylamino)methyl]-1-[1-(4-fluoro-2-methylphenyl)piperidin-4-yl]pyrrolidin-3-yl]methanol
• IUPAC传统名: [(3R,4R)-4-[(dimethylamino)methyl]-1-[1-(4-fluoro-2-methylphenyl)piperidin-4-yl]pyrrolidin-3-yl]methanol
• 别名: {(3R*,4R*)-4-[(dimethylamino)methyl]-1-[1-(4-fluoro-2-methylphenyl)piperidin-4-yl]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): -3.9878807
• LogD (pH = 7.4): -1.6024879
• Log P: 1.818465
• 摩尔折射率: 103.0661 cm^3
• 极化性: 39.03756 Å^3
• 极化表面积: 29.95 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.03
• LOG S: -2.47
• 极化表面积: 29.95 Å^2
• 可自由旋转的化学键: 5