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

• ChemBase编号: 558563
• 分子式: C21H25ClN4O2S
• 平均质量: 432.9668
• 单一同位素质量: 432.13867474
• SMILES: c1(n(cnn1)C)Sc1oc(cc1)CN1CC(Cc2cc(Cl)ccc2)(CO)CCC1
• Canonical SMILES: OCC1(CCCN(C1)Cc1ccc(o1)Sc1nncn1C)Cc1cccc(c1)Cl
• InChI: InChI=1S/C21H25ClN4O2S/c1-25-15-23-24-20(25)29-19-7-6-18(28-19)12-26-9-3-8-21(13-26,14-27)11-16-4-2-5-17(22)10-16/h2,4-7,10,15,27H,3,8-9,11-14H2,1H3
• InChIKey: LUWDPLGOWNYYPW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {3-[(3-chlorophenyl)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-[(3-chlorophenyl)methyl]-1-({5-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]furan-2-yl}methyl)piperidin-3-yl}methanol
• 别名: [3-(3-chlorobenzyl)-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: 15.060433
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.1605467
• LogD (pH = 7.4): 2.918088
• Log P: 3.57692
• 摩尔折射率: 118.7572 cm^3
• 极化性: 45.100685 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: 2.76
• LOG S: -4.92
• 极化表面积: 67.32 Å^2
• 可自由旋转的化学键: 7