2-[(3R,4R)-3-hydroxy-4-[4-(2-phenylethyl)piperazin-1-yl]piperidin-1-yl]pyridine-3-carbonitrile

• ChemBase编号: 578457
• 分子式: C23H29N5O
• 平均质量: 391.50926
• 单一同位素质量: 391.23721057
• SMILES: N1(c2c(C#N)cccn2)C[C@H]([C@H](N2CCN(CC2)CCc2ccccc2)CC1)O
• Canonical SMILES: N#Cc1cccnc1N1CC[C@H]([C@@H](C1)O)N1CCN(CC1)CCc1ccccc1
• InChI: InChI=1S/C23H29N5O/c24-17-20-7-4-10-25-23(20)28-12-9-21(22(29)18-28)27-15-13-26(14-16-27)11-8-19-5-2-1-3-6-19/h1-7,10,21-22,29H,8-9,11-16,18H2/t21-,22-/m1/s1
• InChIKey: NIRNVIXTWMNXQD-FGZHOGPDSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.207147
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.32234034
• LogD (pH = 7.4): 1.438865
• Log P: 2.5109363
• 摩尔折射率: 116.3307 cm^3
• 极化性: 44.398094 Å^3
• 极化表面积: 66.63 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: 5
• 质子供体: 1
• Log P: 1.29
• LOG S: -2.41
• 极化表面积: 66.63 Å^2
• 可自由旋转的化学键: 5