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

• ChemBase编号: 413619
• 分子式: C20H27N3O
• 平均质量: 325.44788
• 单一同位素质量: 325.2154125
• SMILES: c1(C2CN(C(=O)CCc3cc(c(cc3)C)C)CCC2)n(ccn1)C
• Canonical SMILES: O=C(N1CCCC(C1)c1nccn1C)CCc1ccc(c(c1)C)C
• InChI: InChI=1S/C20H27N3O/c1-15-6-7-17(13-16(15)2)8-9-19(24)23-11-4-5-18(14-23)20-21-10-12-22(20)3/h6-7,10,12-13,18H,4-5,8-9,11,14H2,1-3H3
• InChIKey: XAPIGJWYGJLHHA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 极化性: 37.239998 Å^3
• 极化表面积: 38.13 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.6943114
• LogD (pH = 7.4): 3.3459108
• Log P: 3.3766954
• 摩尔折射率: 97.599 cm^3

Provided by Chembridge

• 极化表面积: 38.13 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 2
• 质子供体: 0
• Log P: 3.06
• LOG S: -4.19