2-[(3R,4R)-4-[4-(2-fluorophenyl)piperazin-1-yl]-3-hydroxypiperidin-1-yl]pyridine-3-carbonitrile

• ChemBase编号: 672049
• 分子式: C21H24FN5O
• 平均质量: 381.4465632
• 单一同位素质量: 381.19648863
• SMILES: N1(c2c(C#N)cccn2)C[C@H]([C@H](N2CCN(c3c(F)cccc3)CC2)CC1)O
• Canonical SMILES: N#Cc1cccnc1N1CC[C@H]([C@@H](C1)O)N1CCN(CC1)c1ccccc1F
• InChI: InChI=1S/C21H24FN5O/c22-17-5-1-2-6-18(17)25-10-12-26(13-11-25)19-7-9-27(15-20(19)28)21-16(14-23)4-3-8-24-21/h1-6,8,19-20,28H,7,9-13,15H2/t19-,20-/m1/s1
• InChIKey: POKCHHVOBUWXKN-WOJBJXKFSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(3R,4R)-4-[4-(2-fluorophenyl)piperazin-1-yl]-3-hydroxypiperidin-1-yl]pyridine-3-carbonitrile
• IUPAC传统名: 2-[(3R,4R)-4-[4-(2-fluorophenyl)piperazin-1-yl]-3-hydroxypiperidin-1-yl]pyridine-3-carbonitrile
• 别名: 2-{(3R*,4R*)-4-[4-(2-fluorophenyl)-1-piperazinyl]-3-hydroxy-1-piperidinyl}nicotinonitrile

理论计算性质

JChem

• Acid pKa: 14.207141
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.734696
• LogD (pH = 7.4): 2.2786827
• Log P: 2.531624
• 摩尔折射率: 107.678 cm^3
• 极化性: 40.06756 Å^3
• 极化表面积: 66.63 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.11
• LOG S: -3.04
• 极化表面积: 66.63 Å^2
• 可自由旋转的化学键: 3