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

• ChemBase编号: 577087
• 分子式: C21H25FN4O2S
• 平均质量: 416.5122032
• 单一同位素质量: 416.16822528
• SMILES: c1(n(cnn1)C)Sc1oc(cc1)CN1CC(Cc2ccc(F)cc2)(CO)CCC1
• Canonical SMILES: OCC1(CCCN(C1)Cc1ccc(o1)Sc1nncn1C)Cc1ccc(cc1)F
• InChI: InChI=1S/C21H25FN4O2S/c1-25-15-23-24-20(25)29-19-8-7-18(28-19)12-26-10-2-9-21(13-26,14-27)11-16-3-5-17(22)6-4-16/h3-8,15,27H,2,9-14H2,1H3
• InChIKey: IYKQQVYKRGEGBZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.060434
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.71536857
• LogD (pH = 7.4): 2.4704442
• Log P: 3.1155772
• 摩尔折射率: 114.1688 cm^3
• 极化性: 42.90402 Å^3
• 极化表面积: 67.32 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.19
• LOG S: -4.47
• 极化表面积: 67.32 Å^2
• 可自由旋转的化学键: 7