N-(2-fluorophenyl)-3-[1-({5-[(4-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]furan-2-yl}methyl)piperidin-3-yl]propanamide

• ChemBase编号: 380681
• 分子式: C22H26FN5O2S
• 平均质量: 443.5375432
• 单一同位素质量: 443.17912432
• SMILES: c1(n(cnn1)C)Sc1oc(cc1)CN1CC(CCC(=O)Nc2c(F)cccc2)CCC1
• Canonical SMILES: O=C(Nc1ccccc1F)CCC1CCCN(C1)Cc1ccc(o1)Sc1nncn1C
• InChI: InChI=1S/C22H26FN5O2S/c1-27-15-24-26-22(27)31-21-11-9-17(30-21)14-28-12-4-5-16(13-28)8-10-20(29)25-19-7-3-2-6-18(19)23/h2-3,6-7,9,11,15-16H,4-5,8,10,12-14H2,1H3,(H,25,29)
• InChIKey: HPGIZFUCPYSYTM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-fluorophenyl)-3-[1-({5-[(4-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]furan-2-yl}methyl)piperidin-3-yl]propanamide
• IUPAC传统名: N-(2-fluorophenyl)-3-[1-({5-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]furan-2-yl}methyl)piperidin-3-yl]propanamide
• 别名: N-(2-fluorophenyl)-3-[1-({5-[(4-methyl-4H-1,2,4-triazol-3-yl)thio]-2-furyl}methyl)-3-piperidinyl]propanamide

理论计算性质

JChem

• Acid pKa: 11.974453
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.0136296
• LogD (pH = 7.4): 2.773046
• Log P: 3.4431725
• 摩尔折射率: 122.4447 cm^3
• 极化性: 45.41051 Å^3
• 极化表面积: 76.19 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: 6
• 质子供体: 1
• Log P: 2.37
• LOG S: -5.83
• 极化表面积: 76.19 Å^2
• 可自由旋转的化学键: 8