2-fluoro-6-({[3-(1H-imidazol-1-yl)propyl](pyridin-3-ylmethyl)amino}methyl)phenol

• ChemBase编号: 619511
• 分子式: C19H21FN4O
• 平均质量: 340.3946432
• 单一同位素质量: 340.16993953
• SMILES: c1(c(c(F)ccc1)O)CN(Cc1cnccc1)CCCn1cncc1
• Canonical SMILES: Oc1c(cccc1F)CN(Cc1cccnc1)CCCn1ccnc1
• InChI: InChI=1S/C19H21FN4O/c20-18-6-1-5-17(19(18)25)14-24(13-16-4-2-7-21-12-16)10-3-9-23-11-8-22-15-23/h1-2,4-8,11-12,15,25H,3,9-10,13-14H2
• InChIKey: JAFAAXJLTLGVFW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-fluoro-6-({[3-(1H-imidazol-1-yl)propyl](pyridin-3-ylmethyl)amino}methyl)phenol
• IUPAC传统名: 2-fluoro-6-({[3-(imidazol-1-yl)propyl](pyridin-3-ylmethyl)amino}methyl)phenol
• 别名: 2-fluoro-6-{[[3-(1H-imidazol-1-yl)propyl](pyridin-3-ylmethyl)amino]methyl}phenol

理论计算性质

JChem

• Acid pKa: 7.1170073
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.79851496
• LogD (pH = 7.4): 0.8776797
• Log P: 0.9924374
• 摩尔折射率: 96.0596 cm^3
• 极化性: 36.337345 Å^3
• 极化表面积: 54.18 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.02
• LOG S: -0.52
• 极化表面积: 54.18 Å^2
• 可自由旋转的化学键: 8