3-(2-ethyl-1H-imidazol-1-yl)-1-[4-(3-methylphenoxy)piperidin-1-yl]propan-1-one

• ChemBase编号: 402315
• 分子式: C20H27N3O2
• 平均质量: 341.44728
• 单一同位素质量: 341.21032712
• SMILES: n1(c(ncc1)CC)CCC(=O)N1CCC(Oc2cc(ccc2)C)CC1
• Canonical SMILES: CCc1nccn1CCC(=O)N1CCC(CC1)Oc1cccc(c1)C
• InChI: InChI=1S/C20H27N3O2/c1-3-19-21-10-14-22(19)13-9-20(24)23-11-7-17(8-12-23)25-18-6-4-5-16(2)15-18/h4-6,10,14-15,17H,3,7-9,11-13H2,1-2H3
• InChIKey: DPNLSKQAPKMRFF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-ethyl-1H-imidazol-1-yl)-1-[4-(3-methylphenoxy)piperidin-1-yl]propan-1-one
• IUPAC传统名: 3-(2-ethylimidazol-1-yl)-1-[4-(3-methylphenoxy)piperidin-1-yl]propan-1-one
• 别名: 1-[3-(2-ethyl-1H-imidazol-1-yl)propanoyl]-4-(3-methylphenoxy)piperidine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.4291356
• LogD (pH = 7.4): 2.2261505
• Log P: 2.4230907
• 摩尔折射率: 98.4021 cm^3
• 极化性: 37.993988 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: 2.87
• LOG S: -4.14
• 极化表面积: 47.36 Å^2
• 可自由旋转的化学键: 6