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

• ChemBase编号: 559071
• 分子式: C21H27N5OS
• 平均质量: 397.53698
• 单一同位素质量: 397.19363151
• SMILES: c1(n(cnn1)C)Sc1oc(cc1)CN1CC(N(Cc2ccccc2)C)CCC1
• Canonical SMILES: CN(C1CCCN(C1)Cc1ccc(o1)Sc1nncn1C)Cc1ccccc1
• InChI: InChI=1S/C21H27N5OS/c1-24(13-17-7-4-3-5-8-17)18-9-6-12-26(14-18)15-19-10-11-20(27-19)28-21-23-22-16-25(21)2/h3-5,7-8,10-11,16,18H,6,9,12-15H2,1-2H3
• InChIKey: OKXJAJFRGNEJCS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.12393453
• LogD (pH = 7.4): 1.281135
• Log P: 3.2906163
• 摩尔折射率: 116.3129 cm^3
• 极化性: 44.20026 Å^3
• 极化表面积: 50.33 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: 0
• Log P: 3.15
• LOG S: -3.04
• 极化表面积: 50.33 Å^2
• 可自由旋转的化学键: 7