1-{[(3R,4R)-1-(3-fluoropyridin-4-yl)-4-(hydroxymethyl)pyrrolidin-3-yl]methyl}piperidin-4-ol

• ChemBase编号: 753477
• 分子式: C16H24FN3O2
• 平均质量: 309.3790632
• 单一同位素质量: 309.18525524
• SMILES: N1(c2c(F)cncc2)C[C@H]([C@H](C1)CO)CN1CCC(CC1)O
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCC(CC1)O)c1ccncc1F
• InChI: InChI=1S/C16H24FN3O2/c17-15-7-18-4-1-16(15)20-9-12(13(10-20)11-21)8-19-5-2-14(22)3-6-19/h1,4,7,12-14,21-22H,2-3,5-6,8-11H2/t12-,13-/m1/s1
• InChIKey: VZLAKUXMGDIUDX-CHWSQXEVSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[(3R,4R)-1-(3-fluoropyridin-4-yl)-4-(hydroxymethyl)pyrrolidin-3-yl]methyl}piperidin-4-ol
• IUPAC传统名: 1-{[(3R,4R)-1-(3-fluoropyridin-4-yl)-4-(hydroxymethyl)pyrrolidin-3-yl]methyl}piperidin-4-ol
• 别名: 1-{[(3R*,4R*)-1-(3-fluoropyridin-4-yl)-4-(hydroxymethyl)pyrrolidin-3-yl]methyl}piperidin-4-ol

理论计算性质

JChem

• Acid pKa: 14.981224
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -4.3212333
• LogD (pH = 7.4): -2.110815
• Log P: -0.6213753
• 摩尔折射率: 84.1412 cm^3
• 极化性: 31.826849 Å^3
• 极化表面积: 59.83 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: 2
• Log P: -0.5
• LOG S: -0.02
• 极化表面积: 59.83 Å^2
• 可自由旋转的化学键: 4