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

• ChemBase编号: 860210
• 分子式: C17H22N4O
• 平均质量: 298.38278
• 单一同位素质量: 298.17936134
• SMILES: N1(C(=O)CCc2cnccc2)CC(Cn2cncc2)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)Cn1cncc1)CCc1cccnc1
• InChI: InChI=1S/C17H22N4O/c22-17(6-5-15-3-1-7-18-11-15)21-9-2-4-16(13-21)12-20-10-8-19-14-20/h1,3,7-8,10-11,14,16H,2,4-6,9,12-13H2
• InChIKey: FJOHSISNTZWPGY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.2710448
• LogD (pH = 7.4): 0.8258456
• Log P: 0.89554584
• 摩尔折射率: 85.517 cm^3
• 极化性: 32.888615 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: 0.76
• LOG S: -0.72
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 5