(3S,4S)-1-[(2-fluoro-5-methoxyphenyl)methyl]-4-(piperidin-1-yl)pyrrolidin-3-ol

• ChemBase编号: 687101
• 分子式: C17H25FN2O2
• 平均质量: 308.3910032
• 单一同位素质量: 308.19000627
• SMILES: N1(C[C@@H]([C@H](C1)O)N1CCCCC1)Cc1c(ccc(c1)OC)F
• Canonical SMILES: COc1ccc(c(c1)CN1C[C@@H]([C@H](C1)O)N1CCCCC1)F
• InChI: InChI=1S/C17H25FN2O2/c1-22-14-5-6-15(18)13(9-14)10-19-11-16(17(21)12-19)20-7-3-2-4-8-20/h5-6,9,16-17,21H,2-4,7-8,10-12H2,1H3/t16-,17-/m0/s1
• InChIKey: RSJXCBMEPJUPSO-IRXDYDNUSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4S)-1-[(2-fluoro-5-methoxyphenyl)methyl]-4-(piperidin-1-yl)pyrrolidin-3-ol
• IUPAC传统名: (3S,4S)-1-[(2-fluoro-5-methoxyphenyl)methyl]-4-(piperidin-1-yl)pyrrolidin-3-ol
• 别名: (3S*,4S*)-1-(2-fluoro-5-methoxybenzyl)-4-piperidin-1-ylpyrrolidin-3-ol

理论计算性质

JChem

• Acid pKa: 14.184996
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.1896842
• LogD (pH = 7.4): 0.4149937
• Log P: 2.026591
• 摩尔折射率: 85.1051 cm^3
• 极化性: 33.13082 Å^3
• 极化表面积: 35.94 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: 4
• 质子供体: 1
• Log P: 1.55
• LOG S: -1.76
• 极化表面积: 35.94 Å^2
• 可自由旋转的化学键: 4