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

• ChemBase编号: 491407
• 分子式: C18H26ClFN2O
• 平均质量: 340.8632432
• 单一同位素质量: 340.17176936
• SMILES: N1(C[C@H]([C@H](C1)CO)CN1CCCCC1)Cc1cc(c(cc1)F)Cl
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCCCC1)Cc1ccc(c(c1)Cl)F
• InChI: InChI=1S/C18H26ClFN2O/c19-17-8-14(4-5-18(17)20)9-22-11-15(16(12-22)13-23)10-21-6-2-1-3-7-21/h4-5,8,15-16,23H,1-3,6-7,9-13H2/t15-,16-/m1/s1
• InChIKey: QGEOXNCHYSNTRU-HZPDHXFCSA-N

名称和登记号

名称

• IUPAC标准名: [(3R,4R)-1-[(3-chloro-4-fluorophenyl)methyl]-4-(piperidin-1-ylmethyl)pyrrolidin-3-yl]methanol
• IUPAC传统名: [(3R,4R)-1-[(3-chloro-4-fluorophenyl)methyl]-4-(piperidin-1-ylmethyl)pyrrolidin-3-yl]methanol
• 别名: [(3R*,4R*)-1-(3-chloro-4-fluorobenzyl)-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): -1.8265666
• LogD (pH = 7.4): 0.018927634
• Log P: 2.5660012
• 摩尔折射率: 93.6347 cm^3
• 极化性: 36.19082 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: 2.73
• LOG S: -3.01
• 极化表面积: 26.71 Å^2
• 可自由旋转的化学键: 5