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

• ChemBase编号: 780647
• 分子式: C19H23N5O2S
• 平均质量: 385.48322
• 单一同位素质量: 385.157246
• SMILES: c1(n(cnn1)C)Sc1oc(cc1)CN1CCC(c2ncc(cc2)C)(CC1)O
• Canonical SMILES: Cc1ccc(nc1)C1(O)CCN(CC1)Cc1ccc(o1)Sc1nncn1C
• InChI: InChI=1S/C19H23N5O2S/c1-14-3-5-16(20-11-14)19(25)7-9-24(10-8-19)12-15-4-6-17(26-15)27-18-22-21-13-23(18)2/h3-6,11,13,25H,7-10,12H2,1-2H3
• InChIKey: FHGFNURHVCQMRH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.399258
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.20513457
• LogD (pH = 7.4): 1.4124779
• Log P: 1.7298348
• 摩尔折射率: 107.2088 cm^3
• 极化性: 40.489685 Å^3
• 极化表面积: 80.21 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 0.62
• LOG S: -1.53
• 极化表面积: 80.21 Å^2
• 可自由旋转的化学键: 5