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

• ChemBase编号: 500772
• 分子式: C19H25N3O2
• 平均质量: 327.4207
• 单一同位素质量: 327.19467706
• SMILES: n1(c(ncc1)C)CCC(=O)N1CCC(Oc2c(C)cccc2)CC1
• Canonical SMILES: O=C(N1CCC(CC1)Oc1ccccc1C)CCn1ccnc1C
• InChI: InChI=1S/C19H25N3O2/c1-15-5-3-4-6-18(15)24-17-7-11-22(12-8-17)19(23)9-13-21-14-10-20-16(21)2/h3-6,10,14,17H,7-9,11-13H2,1-2H3
• InChIKey: JMJHDCXHPRCUQK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.71008474
• LogD (pH = 7.4): 1.4788405
• Log P: 1.7225548
• 摩尔折射率: 93.7752 cm^3
• 极化性: 36.15391 Å^3
• 极化表面积: 47.36 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.34
• LOG S: -3.59
• 极化表面积: 47.36 Å^2
• 可自由旋转的化学键: 5