1-(4-{4-[1-(pyridin-4-ylmethyl)-1H-imidazol-2-yl]piperidine-1-carbonyl}phenyl)ethan-1-one

• ChemBase编号: 673752
• 分子式: C23H24N4O2
• 平均质量: 388.46226
• 单一同位素质量: 388.18992603
• SMILES: n1(c(ncc1)C1CCN(C(=O)c2ccc(C(=O)C)cc2)CC1)Cc1ccncc1
• Canonical SMILES: O=C(c1ccc(cc1)C(=O)C)N1CCC(CC1)c1nccn1Cc1ccncc1
• InChI: InChI=1S/C23H24N4O2/c1-17(28)19-2-4-21(5-3-19)23(29)26-13-8-20(9-14-26)22-25-12-15-27(22)16-18-6-10-24-11-7-18/h2-7,10-12,15,20H,8-9,13-14,16H2,1H3
• InChIKey: BXKUCSFELIZGDX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-{4-[1-(pyridin-4-ylmethyl)-1H-imidazol-2-yl]piperidine-1-carbonyl}phenyl)ethan-1-one
• IUPAC传统名: 1-(4-{4-[1-(pyridin-4-ylmethyl)imidazol-2-yl]piperidine-1-carbonyl}phenyl)ethanone
• 别名: 1-[4-({4-[1-(pyridin-4-ylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}carbonyl)phenyl]ethanone

理论计算性质

JChem

• Acid pKa: 15.865215
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.90398073
• LogD (pH = 7.4): 1.8003721
• Log P: 1.8336594
• 摩尔折射率: 111.8767 cm^3
• 极化性: 42.234844 Å^3
• 极化表面积: 68.09 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: 0.74
• LOG S: -1.36
• 极化表面积: 68.09 Å^2
• 可自由旋转的化学键: 5