1-[2-(1H-imidazol-2-yl)benzoyl]-4-(1-methyl-1H-imidazol-2-yl)piperidine

• ChemBase编号: 864995
• 分子式: C19H21N5O
• 平均质量: 335.40294
• 单一同位素质量: 335.17461032
• SMILES: C(=O)(c1c(c2ncc[nH]2)cccc1)N1CCC(c2n(ccn2)C)CC1
• Canonical SMILES: O=C(c1ccccc1c1[nH]ccn1)N1CCC(CC1)c1nccn1C
• InChI: InChI=1S/C19H21N5O/c1-23-13-10-22-18(23)14-6-11-24(12-7-14)19(25)16-5-3-2-4-15(16)17-20-8-9-21-17/h2-5,8-10,13-14H,6-7,11-12H2,1H3,(H,20,21)
• InChIKey: FQQWLKWSKNVZCV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(1H-imidazol-2-yl)benzoyl]-4-(1-methyl-1H-imidazol-2-yl)piperidine
• IUPAC传统名: 1-[2-(1H-imidazol-2-yl)benzoyl]-4-(1-methylimidazol-2-yl)piperidine
• 别名: 1-[2-(1H-imidazol-2-yl)benzoyl]-4-(1-methyl-1H-imidazol-2-yl)piperidine

理论计算性质

JChem

• Acid pKa: 12.354533
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.4139854
• LogD (pH = 7.4): 1.6239371
• Log P: 1.6755114
• 摩尔折射率: 107.0746 cm^3
• 极化性: 36.88962 Å^3
• 极化表面积: 66.81 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: -0.31
• LOG S: -2.69
• 极化表面积: 66.81 Å^2
• 可自由旋转的化学键: 3