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

• ChemBase编号: 758630
• 分子式: C18H24N4O3S
• 平均质量: 376.47316
• 单一同位素质量: 376.15691165
• SMILES: c1(n(ccn1)Cc1ncccc1)C1CN(C(=O)CCS(=O)(=O)C)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)c1nccn1Cc1ccccn1)CCS(=O)(=O)C
• InChI: InChI=1S/C18H24N4O3S/c1-26(24,25)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: RBNJAQAKOPCEIX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.2913828
• LogD (pH = 7.4): -0.5785612
• Log P: -0.551224
• 摩尔折射率: 98.7175 cm^3
• 极化性: 38.861935 Å^3
• 极化表面积: 85.16 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: 5
• 质子供体: 0
• Log P: -0.67
• LOG S: -1.38
• 极化表面积: 85.16 Å^2
• 可自由旋转的化学键: 6