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

• ChemBase编号: 580683
• 分子式: C17H22N4OS
• 平均质量: 330.44778
• 单一同位素质量: 330.15143234
• SMILES: n1(c(ncc1)C1CCN(C(=O)CSC)CC1)Cc1ncccc1
• Canonical SMILES: CSCC(=O)N1CCC(CC1)c1nccn1Cc1ccccn1
• InChI: InChI=1S/C17H22N4OS/c1-23-13-16(22)20-9-5-14(6-10-20)17-19-8-11-21(17)12-15-4-2-3-7-18-15/h2-4,7-8,11,14H,5-6,9-10,12-13H2,1H3
• InChIKey: VMQTZEMHTAOBFG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(methylsulfanyl)-1-{4-[1-(pyridin-2-ylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}ethan-1-one
• IUPAC传统名: 2-(methylsulfanyl)-1-{4-[1-(pyridin-2-ylmethyl)imidazol-2-yl]piperidin-1-yl}ethanone
• 别名: 2-[(2-{1-[(methylthio)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): 0.36273044
• LogD (pH = 7.4): 1.0879828
• Log P: 1.116884
• 摩尔折射率: 92.7614 cm^3
• 极化性: 35.873966 Å^3
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 0.8
• LOG S: -0.99
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 5