2-(propylsulfanyl)-1-{4-[1-(pyridin-3-ylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}ethan-1-one

• ChemBase编号: 674899
• 分子式: C19H26N4OS
• 平均质量: 358.50094
• 单一同位素质量: 358.18273247
• SMILES: n1(c(ncc1)C1CCN(C(=O)CSCCC)CC1)Cc1cnccc1
• Canonical SMILES: CCCSCC(=O)N1CCC(CC1)c1nccn1Cc1cccnc1
• InChI: InChI=1S/C19H26N4OS/c1-2-12-25-15-18(24)22-9-5-17(6-10-22)19-21-8-11-23(19)14-16-4-3-7-20-13-16/h3-4,7-8,11,13,17H,2,5-6,9-10,12,14-15H2,1H3
• InChIKey: PFVBGDVAYSDLAD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(propylsulfanyl)-1-{4-[1-(pyridin-3-ylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}ethan-1-one
• IUPAC传统名: 2-(propylsulfanyl)-1-{4-[1-(pyridin-3-ylmethyl)imidazol-2-yl]piperidin-1-yl}ethanone
• 别名: 3-[(2-{1-[(propylthio)acetyl]-4-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): 0.9822006
• LogD (pH = 7.4): 1.7801315
• Log P: 1.8109645
• 摩尔折射率: 102.6054 cm^3
• 极化性: 39.555897 Å^3
• 极化表面积: 51.02 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: 3
• 质子供体: 0
• Log P: 1.86
• LOG S: -2.1
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 7