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

• ChemBase编号: 565576
• 分子式: C23H31N5OS
• 平均质量: 425.59014
• 单一同位素质量: 425.22493164
• SMILES: c1(n(cnn1)C)Sc1oc(cc1)CN(CC1CN(CCC1)C)CCc1ccccc1
• Canonical SMILES: CN1CCCC(C1)CN(Cc1ccc(o1)Sc1nncn1C)CCc1ccccc1
• InChI: InChI=1S/C23H31N5OS/c1-26-13-6-9-20(15-26)16-28(14-12-19-7-4-3-5-8-19)17-21-10-11-22(29-21)30-23-25-24-18-27(23)2/h3-5,7-8,10-11,18,20H,6,9,12-17H2,1-2H3
• InChIKey: FJILPCMKIFZMKN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.717531
• LogD (pH = 7.4): 0.99157375
• Log P: 3.624032
• 摩尔折射率: 126.0079 cm^3
• 极化性: 47.810925 Å^3
• 极化表面积: 50.33 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 3.79
• LOG S: -2.77
• 极化表面积: 50.33 Å^2
• 可自由旋转的化学键: 9