{1-[(1-{5-[(methylsulfanyl)methyl]furan-2-carbonyl}piperidin-3-yl)methyl]-1H-1,2,3-triazol-4-yl}methanamine

• ChemBase编号: 348893
• 分子式: C16H23N5O2S
• 平均质量: 349.45112
• 单一同位素质量: 349.157246
• SMILES: n1nc(cn1CC1CN(C(=O)c2oc(cc2)CSC)CCC1)CN
• Canonical SMILES: CSCc1ccc(o1)C(=O)N1CCCC(C1)Cn1nnc(c1)CN
• InChI: InChI=1S/C16H23N5O2S/c1-24-11-14-4-5-15(23-14)16(22)20-6-2-3-12(8-20)9-21-10-13(7-17)18-19-21/h4-5,10,12H,2-3,6-9,11,17H2,1H3
• InChIKey: RTTGXVJJKZWXQA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {1-[(1-{5-[(methylsulfanyl)methyl]furan-2-carbonyl}piperidin-3-yl)methyl]-1H-1,2,3-triazol-4-yl}methanamine
• IUPAC传统名: {1-[(1-{5-[(methylsulfanyl)methyl]furan-2-carbonyl}piperidin-3-yl)methyl]-1,2,3-triazol-4-yl}methanamine
• 别名: ({1-[(1-{5-[(methylthio)methyl]-2-furoyl}piperidin-3-yl)methyl]-1H-1,2,3-triazol-4-yl}methyl)amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.032645
• LogD (pH = 7.4): -0.3675555
• Log P: 0.5328719
• 摩尔折射率: 106.2995 cm^3
• 极化性: 36.023106 Å^3
• 极化表面积: 90.18 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.1
• LOG S: -2.97
• 极化表面积: 90.18 Å^2
• 可自由旋转的化学键: 6