3-(methylsulfanyl)-1-{3-[1-(pyridin-2-ylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}propan-1-one

• ChemBase编号: 610565
• 分子式: C18H24N4OS
• 平均质量: 344.47436
• 单一同位素质量: 344.16708241
• SMILES: c1(n(ccn1)Cc1ncccc1)C1CN(C(=O)CCSC)CCC1
• Canonical SMILES: CSCCC(=O)N1CCCC(C1)c1nccn1Cc1ccccn1
• InChI: InChI=1S/C18H24N4OS/c1-24-12-7-17(23)21-10-4-5-15(13-21)18-20-9-11-22(18)14-16-6-2-3-8-19-16/h2-3,6,8-9,11,15H,4-5,7,10,12-14H2,1H3
• InChIKey: NFEYQRWQFFJHRG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.9772013
• LogD (pH = 7.4): 1.690023
• Log P: 1.7173601
• 摩尔折射率: 97.2084 cm^3
• 极化性: 37.711662 Å^3
• 极化表面积: 51.02 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: 1.07
• LOG S: -1.33
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 6