[(3R,4R)-1-[(3,5-difluorophenyl)methyl]-4-(piperidin-1-ylmethyl)pyrrolidin-3-yl]methanol

• ChemBase编号: 499109
• 分子式: C18H26F2N2O
• 平均质量: 324.4086464
• 单一同位素质量: 324.2013199
• SMILES: N1(C[C@H]([C@H](C1)CO)CN1CCCCC1)Cc1cc(cc(c1)F)F
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCCCC1)Cc1cc(F)cc(c1)F
• InChI: InChI=1S/C18H26F2N2O/c19-17-6-14(7-18(20)8-17)9-22-11-15(16(12-22)13-23)10-21-4-2-1-3-5-21/h6-8,15-16,23H,1-5,9-13H2/t15-,16-/m1/s1
• InChIKey: UFHQHINNZHNJRQ-HZPDHXFCSA-N

名称和登记号

名称

• IUPAC标准名: [(3R,4R)-1-[(3,5-difluorophenyl)methyl]-4-(piperidin-1-ylmethyl)pyrrolidin-3-yl]methanol
• IUPAC传统名: [(3R,4R)-1-[(3,5-difluorophenyl)methyl]-4-(piperidin-1-ylmethyl)pyrrolidin-3-yl]methanol
• 别名: [(3R*,4R*)-1-(3,5-difluorobenzyl)-4-(piperidin-1-ylmethyl)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): -2.3567162
• LogD (pH = 7.4): -0.42679647
• Log P: 2.1046584
• 摩尔折射率: 89.0463 cm^3
• 极化性: 33.964134 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: 2.11
• LOG S: -2.36
• 极化表面积: 26.71 Å^2
• 可自由旋转的化学键: 5