3-fluoro-2-{3-[(4-methylpiperazin-1-yl)methyl]piperidine-1-carbonyl}phenol

• ChemBase编号: 470478
• 分子式: C18H26FN3O2
• 平均质量: 335.4163432
• 单一同位素质量: 335.20090531
• SMILES: C(=O)(c1c(F)cccc1O)N1CC(CN2CCN(CC2)C)CCC1
• Canonical SMILES: CN1CCN(CC1)CC1CCCN(C1)C(=O)c1c(O)cccc1F
• InChI: InChI=1S/C18H26FN3O2/c1-20-8-10-21(11-9-20)12-14-4-3-7-22(13-14)18(24)17-15(19)5-2-6-16(17)23/h2,5-6,14,23H,3-4,7-13H2,1H3
• InChIKey: CGRLFOZEXDGCNH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-fluoro-2-{3-[(4-methylpiperazin-1-yl)methyl]piperidine-1-carbonyl}phenol
• IUPAC传统名: 3-fluoro-2-{3-[(4-methylpiperazin-1-yl)methyl]piperidine-1-carbonyl}phenol
• 别名: 3-fluoro-2-({3-[(4-methylpiperazin-1-yl)methyl]piperidin-1-yl}carbonyl)phenol

理论计算性质

JChem

• Acid pKa: 7.339881
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.64267594
• LogD (pH = 7.4): 0.83496463
• Log P: 0.9720048
• 摩尔折射率: 93.3475 cm^3
• 极化性: 35.29361 Å^3
• 极化表面积: 47.02 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.36
• LOG S: -1.37
• 极化表面积: 47.02 Å^2
• 可自由旋转的化学键: 3