1-[4-(1-methyl-1H-imidazol-2-yl)piperidin-1-yl]-4-phenoxybutan-1-one

• ChemBase编号: 534915
• 分子式: C19H25N3O2
• 平均质量: 327.4207
• 单一同位素质量: 327.19467706
• SMILES: c1(n(ccn1)C)C1CCN(C(=O)CCCOc2ccccc2)CC1
• Canonical SMILES: O=C(N1CCC(CC1)c1nccn1C)CCCOc1ccccc1
• InChI: InChI=1S/C19H25N3O2/c1-21-14-11-20-19(21)16-9-12-22(13-10-16)18(23)8-5-15-24-17-6-3-2-4-7-17/h2-4,6-7,11,14,16H,5,8-10,12-13,15H2,1H3
• InChIKey: KSOIXVXUFPOLRB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.261724
• LogD (pH = 7.4): 1.9249808
• Log P: 1.9576143
• 摩尔折射率: 93.7642 cm^3
• 极化性: 36.226433 Å^3
• 极化表面积: 47.36 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: 0
• Log P: 2.12
• LOG S: -3.4
• 极化表面积: 47.36 Å^2
• 可自由旋转的化学键: 6