(3R,4R)-1-{[5-fluoro-2-(1H-pyrazol-1-yl)phenyl]methyl}-4-[4-(pyridin-2-yl)piperazin-1-yl]piperidin-3-ol

• ChemBase编号: 862590
• 分子式: C24H29FN6O
• 平均质量: 436.5250632
• 单一同位素质量: 436.2386878
• SMILES: c1(c(n2nccc2)ccc(c1)F)CN1C[C@H]([C@H](N2CCN(c3ncccc3)CC2)CC1)O
• Canonical SMILES: Fc1ccc(c(c1)CN1CC[C@H]([C@@H](C1)O)N1CCN(CC1)c1ccccn1)n1cccn1
• InChI: InChI=1S/C24H29FN6O/c25-20-5-6-21(31-10-3-9-27-31)19(16-20)17-28-11-7-22(23(32)18-28)29-12-14-30(15-13-29)24-4-1-2-8-26-24/h1-6,8-10,16,22-23,32H,7,11-15,17-18H2/t22-,23-/m1/s1
• InChIKey: FGVZQWOGIDPGEX-DHIUTWEWSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4R)-1-{[5-fluoro-2-(1H-pyrazol-1-yl)phenyl]methyl}-4-[4-(pyridin-2-yl)piperazin-1-yl]piperidin-3-ol
• IUPAC传统名: (3R,4R)-1-{[5-fluoro-2-(pyrazol-1-yl)phenyl]methyl}-4-[4-(pyridin-2-yl)piperazin-1-yl]piperidin-3-ol
• 别名: (3R*,4R*)-1-[5-fluoro-2-(1H-pyrazol-1-yl)benzyl]-4-[4-(2-pyridinyl)-1-piperazinyl]-3-piperidinol

理论计算性质

JChem

• Acid pKa: 14.22323
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.0025693
• LogD (pH = 7.4): 1.5095088
• Log P: 2.5946994
• 摩尔折射率: 124.4322 cm^3
• 极化性: 47.518303 Å^3
• 极化表面积: 60.66 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: 6
• 质子供体: 1
• Log P: 2.36
• LOG S: -3.7
• 极化表面积: 60.66 Å^2
• 可自由旋转的化学键: 5