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

• ChemBase编号: 500455
• 分子式: C18H25F3N2O
• 平均质量: 342.3991096
• 单一同位素质量: 342.19189809
• SMILES: N1(Cc2c(c(c(cc2)F)F)F)C[C@H]([C@H](C1)CO)CN1CCCCC1
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCCCC1)Cc1ccc(c(c1F)F)F
• InChI: InChI=1S/C18H25F3N2O/c19-16-5-4-13(17(20)18(16)21)8-23-10-14(15(11-23)12-24)9-22-6-2-1-3-7-22/h4-5,14-15,24H,1-3,6-12H2/t14-,15-/m1/s1
• InChIKey: ZFZCYOUYAKXZMI-HUUCEWRRSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.41818
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.6707819
• LogD (pH = 7.4): -0.21423014
• Log P: 2.2473605
• 摩尔折射率: 89.2627 cm^3
• 极化性: 33.687668 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: 1.98
• LOG S: -2.38
• 极化表面积: 26.71 Å^2
• 可自由旋转的化学键: 5