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

• ChemBase编号: 546827
• 分子式: C22H28N4O2S
• 平均质量: 412.54832
• 单一同位素质量: 412.19329716
• SMILES: c1(n(cnn1)C)Sc1oc(cc1)CN1CC(CCc2ccccc2)(CO)CCC1
• Canonical SMILES: OCC1(CCCN(C1)Cc1ccc(o1)Sc1nncn1C)CCc1ccccc1
• InChI: InChI=1S/C22H28N4O2S/c1-25-17-23-24-21(25)29-20-9-8-19(28-20)14-26-13-5-11-22(15-26,16-27)12-10-18-6-3-2-4-7-18/h2-4,6-9,17,27H,5,10-16H2,1H3
• InChIKey: UPNQFMNVZIGERK-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)-3-(2-phenylethyl)piperidin-3-yl]methanol
• IUPAC传统名: [1-({5-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]furan-2-yl}methyl)-3-(2-phenylethyl)piperidin-3-yl]methanol
• 别名: [1-({5-[(4-methyl-4H-1,2,4-triazol-3-yl)thio]-2-furyl}methyl)-3-(2-phenylethyl)-3-piperidinyl]methanol

理论计算性质

JChem

• Acid pKa: 15.0707035
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.987397
• LogD (pH = 7.4): 2.7468941
• Log P: 3.417444
• 摩尔折射率: 118.5534 cm^3
• 极化性: 45.061043 Å^3
• 极化表面积: 67.32 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: 2.58
• LOG S: -4.9
• 极化表面积: 67.32 Å^2
• 可自由旋转的化学键: 8