2-{[(2-fluorophenyl)methyl](methyl)amino}-1-[(3R,5R)-3-(hydroxymethyl)-5-(pyrrolidin-1-ylmethyl)piperidin-1-yl]ethan-1-one

• ChemBase编号: 316788
• 分子式: C21H32FN3O2
• 平均质量: 377.4960832
• 单一同位素质量: 377.2478555
• SMILES: N1(C(=O)CN(Cc2c(F)cccc2)C)C[C@@H](CN2CCCC2)C[C@H](C1)CO
• Canonical SMILES: OC[C@@H]1C[C@H](CN2CCCC2)CN(C1)C(=O)CN(Cc1ccccc1F)C
• InChI: InChI=1S/C21H32FN3O2/c1-23(14-19-6-2-3-7-20(19)22)15-21(27)25-12-17(10-18(13-25)16-26)11-24-8-4-5-9-24/h2-3,6-7,17-18,26H,4-5,8-16H2,1H3/t17-,18-/m1/s1
• InChIKey: GHKJQCNPCWGTLN-QZTJIDSGSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[(2-fluorophenyl)methyl](methyl)amino}-1-[(3R,5R)-3-(hydroxymethyl)-5-(pyrrolidin-1-ylmethyl)piperidin-1-yl]ethan-1-one
• IUPAC传统名: 2-{[(2-fluorophenyl)methyl](methyl)amino}-1-[(3R,5R)-3-(hydroxymethyl)-5-(pyrrolidin-1-ylmethyl)piperidin-1-yl]ethanone
• 别名: [(3R*,5R*)-1-[N-(2-fluorobenzyl)-N-methylglycyl]-5-(pyrrolidin-1-ylmethyl)piperidin-3-yl]methanol

理论计算性质

JChem

• Acid pKa: 15.430076
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.1812637
• LogD (pH = 7.4): -1.1009647
• Log P: 1.0803493
• 摩尔折射率: 106.5301 cm^3
• 极化性: 41.028584 Å^3
• 极化表面积: 47.02 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.9
• LOG S: -3.52
• 极化表面积: 47.02 Å^2
• 可自由旋转的化学键: 7