2-[4-(1-butyl-1H-imidazol-2-yl)piperidin-1-yl]-5-[(methylsulfanyl)methyl]pyridine

• ChemBase编号: 501855
• 分子式: C19H28N4S
• 平均质量: 344.51742
• 单一同位素质量: 344.20346792
• SMILES: c1(n(ccn1)CCCC)C1CCN(c2ncc(cc2)CSC)CC1
• Canonical SMILES: CCCCn1ccnc1C1CCN(CC1)c1ccc(cn1)CSC
• InChI: InChI=1S/C19H28N4S/c1-3-4-10-23-13-9-20-19(23)17-7-11-22(12-8-17)18-6-5-16(14-21-18)15-24-2/h5-6,9,13-14,17H,3-4,7-8,10-12,15H2,1-2H3
• InChIKey: KYAPAGHQXFFSCM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-(1-butyl-1H-imidazol-2-yl)piperidin-1-yl]-5-[(methylsulfanyl)methyl]pyridine
• IUPAC传统名: 2-[4-(1-butylimidazol-2-yl)piperidin-1-yl]-5-[(methylsulfanyl)methyl]pyridine
• 别名: 2-[4-(1-butyl-1H-imidazol-2-yl)piperidin-1-yl]-5-[(methylthio)methyl]pyridine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.5114615
• LogD (pH = 7.4): 3.9901268
• Log P: 4.1509757
• 摩尔折射率: 104.1007 cm^3
• 极化性: 39.410007 Å^3
• 极化表面积: 33.95 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: 2
• 质子供体: 0
• Log P: 2.92
• LOG S: -4.21
• 极化表面积: 33.95 Å^2
• 可自由旋转的化学键: 7