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

• ChemBase编号: 724685
• 分子式: C17H22N4O2
• 平均质量: 314.38218
• 单一同位素质量: 314.17427596
• SMILES: n1(c(ncc1)C1CCN(C(=O)COC)CC1)Cc1ccncc1
• Canonical SMILES: COCC(=O)N1CCC(CC1)c1nccn1Cc1ccncc1
• InChI: InChI=1S/C17H22N4O2/c1-23-13-16(22)20-9-4-15(5-10-20)17-19-8-11-21(17)12-14-2-6-18-7-3-14/h2-3,6-8,11,15H,4-5,9-10,12-13H2,1H3
• InChIKey: VEQSMURDWPBIKW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 19.836794
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.68196267
• LogD (pH = 7.4): 0.21442865
• Log P: 0.2477159
• 摩尔折射率: 87.2568 cm^3
• 极化性: 33.50936 Å^3
• 极化表面积: 60.25 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: 4
• 质子供体: 0
• Log P: 0.0
• LOG S: -1.5
• 极化表面积: 60.25 Å^2
• 可自由旋转的化学键: 5