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

• ChemBase编号: 500148
• 分子式: C19H29FN2O
• 平均质量: 320.4447632
• 单一同位素质量: 320.22639178
• SMILES: N1(C[C@H]([C@H](C1)CO)CN1CCCCC1)Cc1c(cc(cc1)F)C
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCCCC1)Cc1ccc(cc1C)F
• InChI: InChI=1S/C19H29FN2O/c1-15-9-19(20)6-5-16(15)10-22-12-17(18(13-22)14-23)11-21-7-3-2-4-8-21/h5-6,9,17-18,23H,2-4,7-8,10-14H2,1H3/t17-,18-/m1/s1
• InChIKey: WTMACMYJNDTVAC-QZTJIDSGSA-N

名称和登记号

名称

• IUPAC标准名: [(3R,4R)-1-[(4-fluoro-2-methylphenyl)methyl]-4-(piperidin-1-ylmethyl)pyrrolidin-3-yl]methanol
• IUPAC传统名: [(3R,4R)-1-[(4-fluoro-2-methylphenyl)methyl]-4-(piperidin-1-ylmethyl)pyrrolidin-3-yl]methanol
• 别名: [(3R*,4R*)-1-(4-fluoro-2-methylbenzyl)-4-(piperidin-1-ylmethyl)pyrrolidin-3-yl]methanol

理论计算性质

JChem

• Acid pKa: 15.418181
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -2.807584
• LogD (pH = 7.4): -0.35327864
• Log P: 2.4753778
• 摩尔折射率: 93.8711 cm^3
• 极化性: 36.05186 Å^3
• 极化表面积: 26.71 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: 2.48
• LOG S: -2.65
• 极化表面积: 26.71 Å^2
• 可自由旋转的化学键: 5