5-[(methylsulfanyl)methyl]-2-{3-[1-(pyridin-4-ylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}pyridine

• ChemBase编号: 746153
• 分子式: C21H25N5S
• 平均质量: 379.5217
• 单一同位素质量: 379.18306683
• SMILES: c1(n(ccn1)Cc1ccncc1)C1CN(c2ncc(cc2)CSC)CCC1
• Canonical SMILES: CSCc1ccc(nc1)N1CCCC(C1)c1nccn1Cc1ccncc1
• InChI: InChI=1S/C21H25N5S/c1-27-16-18-4-5-20(24-13-18)25-11-2-3-19(15-25)21-23-10-12-26(21)14-17-6-8-22-9-7-17/h4-10,12-13,19H,2-3,11,14-16H2,1H3
• InChIKey: WRZPXSLJDRAADX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[(methylsulfanyl)methyl]-2-{3-[1-(pyridin-4-ylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}pyridine
• IUPAC传统名: 5-[(methylsulfanyl)methyl]-2-{3-[1-(pyridin-4-ylmethyl)imidazol-2-yl]piperidin-1-yl}pyridine
• 别名: 5-[(methylthio)methyl]-2-{3-[1-(pyridin-4-ylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}pyridine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.6234715
• LogD (pH = 7.4): 3.3574631
• Log P: 3.4897847
• 摩尔折射率: 112.5288 cm^3
• 极化性: 42.577198 Å^3
• 极化表面积: 46.84 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: 3
• 质子供体: 0
• Log P: 1.64
• LOG S: -2.07
• 极化表面积: 46.84 Å^2
• 可自由旋转的化学键: 6