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

• ChemBase编号: 418674
• 分子式: C17H22N4O
• 平均质量: 298.38278
• 单一同位素质量: 298.17936134
• SMILES: c1(n(ccn1)Cc1ncccc1)C1CN(C(=O)CC)CCC1
• Canonical SMILES: CCC(=O)N1CCCC(C1)c1nccn1Cc1ccccn1
• InChI: InChI=1S/C17H22N4O/c1-2-16(22)20-10-5-6-14(12-20)17-19-9-11-21(17)13-15-7-3-4-8-18-15/h3-4,7-9,11,14H,2,5-6,10,12-13H2,1H3
• InChIKey: XODIVHRNELBQKD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{3-[1-(pyridin-2-ylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}propan-1-one
• IUPAC传统名: 1-{3-[1-(pyridin-2-ylmethyl)imidazol-2-yl]piperidin-1-yl}propan-1-one
• 别名: 2-{[2-(1-propionyl-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): 0.6195938
• LogD (pH = 7.4): 1.3324155
• Log P: 1.3597527
• 摩尔折射率: 84.7541 cm^3
• 极化性: 32.80911 Å^3
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 0.73
• LOG S: -0.7
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 4