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

• ChemBase编号: 396145
• 分子式: C20H26ClN3O
• 平均质量: 359.89294
• 单一同位素质量: 359.17644015
• SMILES: n1(c(ncc1)C)CC1CCN(C(=O)CCCc2ccc(Cl)cc2)CC1
• Canonical SMILES: Clc1ccc(cc1)CCCC(=O)N1CCC(CC1)Cn1ccnc1C
• InChI: InChI=1S/C20H26ClN3O/c1-16-22-11-14-24(16)15-18-9-12-23(13-10-18)20(25)4-2-3-17-5-7-19(21)8-6-17/h5-8,11,14,18H,2-4,9-10,12-13,15H2,1H3
• InChIKey: LKRQMNDNCPAZCH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.2306805
• LogD (pH = 7.4): 2.9990451
• Log P: 3.2433395
• 摩尔折射率: 101.6192 cm^3
• 极化性: 39.17586 Å^3
• 极化表面积: 38.13 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: 2
• 质子供体: 0
• Log P: 3.36
• LOG S: -4.69
• 极化表面积: 38.13 Å^2
• 可自由旋转的化学键: 6