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

• ChemBase编号: 490428
• 分子式: C18H24N4O2
• 平均质量: 328.40876
• 单一同位素质量: 328.18992603
• SMILES: c1(n(ccn1)Cc1ccncc1)C1CN(C(=O)COCC)CCC1
• Canonical SMILES: CCOCC(=O)N1CCCC(C1)c1nccn1Cc1ccncc1
• InChI: InChI=1S/C18H24N4O2/c1-2-24-14-17(23)21-10-3-4-16(13-21)18-20-9-11-22(18)12-15-5-7-19-8-6-15/h5-9,11,16H,2-4,10,12-14H2,1H3
• InChIKey: AMXUYNGXHFJRAO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-ethoxy-1-{3-[1-(pyridin-4-ylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}ethan-1-one
• IUPAC传统名: 2-ethoxy-1-{3-[1-(pyridin-4-ylmethyl)imidazol-2-yl]piperidin-1-yl}ethanone
• 别名: 4-({2-[1-(ethoxyacetyl)-3-piperidinyl]-1H-imidazol-1-yl}methyl)pyridine

理论计算性质

JChem

• Acid pKa: 19.817894
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.15522781
• LogD (pH = 7.4): 0.7287503
• Log P: 0.7604313
• 摩尔折射率: 91.8514 cm^3
• 极化性: 35.34754 Å^3
• 极化表面积: 60.25 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: 4
• 质子供体: 0
• Log P: 0.58
• LOG S: -0.79
• 极化表面积: 60.25 Å^2
• 可自由旋转的化学键: 6