1-{[5-fluoro-2-(1H-pyrazol-1-yl)phenyl]methyl}-4-(1H-imidazol-1-ylmethyl)piperidin-4-ol

• ChemBase编号: 482423
• 分子式: C19H22FN5O
• 平均质量: 355.4092832
• 单一同位素质量: 355.18083857
• SMILES: c1(c(n2nccc2)ccc(c1)F)CN1CCC(Cn2cncc2)(CC1)O
• Canonical SMILES: Fc1ccc(c(c1)CN1CCC(CC1)(O)Cn1ccnc1)n1cccn1
• InChI: InChI=1S/C19H22FN5O/c20-17-2-3-18(25-8-1-6-22-25)16(12-17)13-23-9-4-19(26,5-10-23)14-24-11-7-21-15-24/h1-3,6-8,11-12,15,26H,4-5,9-10,13-14H2
• InChIKey: FWICIEUJPUOWMS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[5-fluoro-2-(1H-pyrazol-1-yl)phenyl]methyl}-4-(1H-imidazol-1-ylmethyl)piperidin-4-ol
• IUPAC传统名: 1-{[5-fluoro-2-(pyrazol-1-yl)phenyl]methyl}-4-(imidazol-1-ylmethyl)piperidin-4-ol
• 别名: 1-[5-fluoro-2-(1H-pyrazol-1-yl)benzyl]-4-(1H-imidazol-1-ylmethyl)piperidin-4-ol

理论计算性质

JChem

• Acid pKa: 14.253277
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.6114333
• LogD (pH = 7.4): 0.49194402
• Log P: 1.2919183
• 摩尔折射率: 98.7332 cm^3
• 极化性: 37.694786 Å^3
• 极化表面积: 59.11 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: 4
• 质子供体: 1
• Log P: 0.72
• LOG S: -1.4
• 极化表面积: 59.11 Å^2
• 可自由旋转的化学键: 5