N-(2-fluorophenyl)-3-{1-[(1-methyl-1H-imidazol-2-yl)methyl]piperidin-3-yl}propanamide

• ChemBase编号: 705843
• 分子式: C19H25FN4O
• 平均质量: 344.4264032
• 单一同位素质量: 344.20123966
• SMILES: c1(n(ccn1)C)CN1CC(CCC(=O)Nc2c(F)cccc2)CCC1
• Canonical SMILES: O=C(Nc1ccccc1F)CCC1CCCN(C1)Cc1nccn1C
• InChI: InChI=1S/C19H25FN4O/c1-23-12-10-21-18(23)14-24-11-4-5-15(13-24)8-9-19(25)22-17-7-3-2-6-16(17)20/h2-3,6-7,10,12,15H,4-5,8-9,11,13-14H2,1H3,(H,22,25)
• InChIKey: KOVGLXKODPKBKX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-fluorophenyl)-3-{1-[(1-methyl-1H-imidazol-2-yl)methyl]piperidin-3-yl}propanamide
• IUPAC传统名: N-(2-fluorophenyl)-3-{1-[(1-methylimidazol-2-yl)methyl]piperidin-3-yl}propanamide
• 别名: N-(2-fluorophenyl)-3-{1-[(1-methyl-1H-imidazol-2-yl)methyl]-3-piperidinyl}propanamide

理论计算性质

JChem

• Acid pKa: 11.9744215
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.6713258
• LogD (pH = 7.4): 2.157625
• Log P: 2.4542534
• 摩尔折射率: 97.7539 cm^3
• 极化性: 36.724735 Å^3
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.8
• LOG S: -3.96
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 6