1-(4-methylpiperidin-1-yl)-2-{4-[1-(propan-2-yl)-1H-imidazol-2-yl]phenoxy}ethan-1-one

• ChemBase编号: 545652
• 分子式: C20H27N3O2
• 平均质量: 341.44728
• 单一同位素质量: 341.21032712
• SMILES: c1(n(ccn1)C(C)C)c1ccc(OCC(=O)N2CCC(CC2)C)cc1
• Canonical SMILES: CC1CCN(CC1)C(=O)COc1ccc(cc1)c1nccn1C(C)C
• InChI: InChI=1S/C20H27N3O2/c1-15(2)23-13-10-21-20(23)17-4-6-18(7-5-17)25-14-19(24)22-11-8-16(3)9-12-22/h4-7,10,13,15-16H,8-9,11-12,14H2,1-3H3
• InChIKey: QQPYBOYZRIQIES-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-methylpiperidin-1-yl)-2-{4-[1-(propan-2-yl)-1H-imidazol-2-yl]phenoxy}ethan-1-one
• IUPAC传统名: 2-[4-(1-isopropylimidazol-2-yl)phenoxy]-1-(4-methylpiperidin-1-yl)ethanone
• 别名: 1-{[4-(1-isopropyl-1H-imidazol-2-yl)phenoxy]acetyl}-4-methylpiperidine

理论计算性质

JChem

• 里宾斯基五规则: true
• Acid pKa: 16.586525
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.357329
• LogD (pH = 7.4): 2.9512904
• Log P: 2.974712
• 摩尔折射率: 109.0325 cm^3
• 极化性: 38.737385 Å^3
• 极化表面积: 47.36 Å^2
• 可自由旋转的化学键: 5

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.98
• LOG S: -4.24
• 极化表面积: 47.36 Å^2
• 可自由旋转的化学键: 5