4-(4-chlorophenyl)-1-{4-[hydroxy(1-methyl-1H-imidazol-2-yl)methyl]piperidin-1-yl}butan-1-one

• ChemBase编号: 387687
• 分子式: C20H26ClN3O2
• 平均质量: 375.89234
• 单一同位素质量: 375.17135477
• SMILES: c1(n(ccn1)C)C(C1CCN(C(=O)CCCc2ccc(Cl)cc2)CC1)O
• Canonical SMILES: Clc1ccc(cc1)CCCC(=O)N1CCC(CC1)C(c1nccn1C)O
• InChI: InChI=1S/C20H26ClN3O2/c1-23-14-11-22-20(23)19(26)16-9-12-24(13-10-16)18(25)4-2-3-15-5-7-17(21)8-6-15/h5-8,11,14,16,19,26H,2-4,9-10,12-13H2,1H3
• InChIKey: DUJLCGZOENTGQW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(4-chlorophenyl)-1-{4-[hydroxy(1-methyl-1H-imidazol-2-yl)methyl]piperidin-1-yl}butan-1-one
• IUPAC传统名: 4-(4-chlorophenyl)-1-{4-[hydroxy(1-methylimidazol-2-yl)methyl]piperidin-1-yl}butan-1-one
• 别名: {1-[4-(4-chlorophenyl)butanoyl]-4-piperidinyl}(1-methyl-1H-imidazol-2-yl)methanol

理论计算性质

JChem

• Acid pKa: 13.328665
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.2751567
• LogD (pH = 7.4): 2.6300182
• Log P: 2.638048
• 摩尔折射率: 103.0667 cm^3
• 极化性: 39.880966 Å^3
• 极化表面积: 58.36 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: 3
• 质子供体: 1
• Log P: 2.72
• LOG S: -4.26
• 极化表面积: 58.36 Å^2
• 可自由旋转的化学键: 6