1-{[1-(3-fluorophenyl)-1H-pyrazol-4-yl]methyl}-4-(1H-imidazol-1-ylmethyl)piperidin-4-ol

• ChemBase编号: 829480
• 分子式: C19H22FN5O
• 平均质量: 355.4092832
• 单一同位素质量: 355.18083857
• SMILES: n1(ncc(c1)CN1CCC(Cn2cncc2)(CC1)O)c1cc(F)ccc1
• Canonical SMILES: Fc1cccc(c1)n1ncc(c1)CN1CCC(CC1)(O)Cn1cncc1
• InChI: InChI=1S/C19H22FN5O/c20-17-2-1-3-18(10-17)25-13-16(11-22-25)12-23-7-4-19(26,5-8-23)14-24-9-6-21-15-24/h1-3,6,9-11,13,15,26H,4-5,7-8,12,14H2
• InChIKey: QDNSUFYTGAKGFX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[1-(3-fluorophenyl)-1H-pyrazol-4-yl]methyl}-4-(1H-imidazol-1-ylmethyl)piperidin-4-ol
• IUPAC传统名: 1-{[1-(3-fluorophenyl)pyrazol-4-yl]methyl}-4-(imidazol-1-ylmethyl)piperidin-4-ol
• 别名: 1-{[1-(3-fluorophenyl)-1H-pyrazol-4-yl]methyl}-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): -1.4155123
• LogD (pH = 7.4): 0.64530617
• Log P: 1.2919183
• 摩尔折射率: 98.7332 cm^3
• 极化性: 37.69652 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