4-(5-{4-[(4-fluorophenyl)methyl]piperidine-1-carbonyl}-1H-pyrazol-3-yl)phenol

• ChemBase编号: 771116
• 分子式: C22H22FN3O2
• 平均质量: 379.4273832
• 单一同位素质量: 379.16960518
• SMILES: c1(cc(n[nH]1)c1ccc(cc1)O)C(=O)N1CCC(Cc2ccc(F)cc2)CC1
• Canonical SMILES: Oc1ccc(cc1)c1n[nH]c(c1)C(=O)N1CCC(CC1)Cc1ccc(cc1)F
• InChI: InChI=1S/C22H22FN3O2/c23-18-5-1-15(2-6-18)13-16-9-11-26(12-10-16)22(28)21-14-20(24-25-21)17-3-7-19(27)8-4-17/h1-8,14,16,27H,9-13H2,(H,24,25)
• InChIKey: HDQGHUKXDYGBRH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(5-{4-[(4-fluorophenyl)methyl]piperidine-1-carbonyl}-1H-pyrazol-3-yl)phenol
• IUPAC传统名: 4-(5-{4-[(4-fluorophenyl)methyl]piperidine-1-carbonyl}-1H-pyrazol-3-yl)phenol
• 别名: 4-(5-{[4-(4-fluorobenzyl)-1-piperidinyl]carbonyl}-1H-pyrazol-3-yl)phenol

理论计算性质

JChem

• Acid pKa: 9.135478
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 4.083273
• LogD (pH = 7.4): 4.0755744
• Log P: 4.0833936
• 摩尔折射率: 106.8428 cm^3
• 极化性: 41.011936 Å^3
• 极化表面积: 69.22 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.51
• LOG S: -3.53
• 极化表面积: 69.22 Å^2
• 可自由旋转的化学键: 4