4-(2-methyl-1H-imidazol-1-yl)-1-(3-methyl-3-phenylpiperidin-1-yl)butan-1-one

• ChemBase编号: 713192
• 分子式: C20H27N3O
• 平均质量: 325.44788
• 单一同位素质量: 325.2154125
• SMILES: N1(C(=O)CCCn2c(ncc2)C)CC(c2ccccc2)(CCC1)C
• Canonical SMILES: O=C(N1CCCC(C1)(C)c1ccccc1)CCCn1ccnc1C
• InChI: InChI=1S/C20H27N3O/c1-17-21-12-15-22(17)13-6-10-19(24)23-14-7-11-20(2,16-23)18-8-4-3-5-9-18/h3-5,8-9,12,15H,6-7,10-11,13-14,16H2,1-2H3
• InChIKey: FVADIVSBSNZMMQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(2-methyl-1H-imidazol-1-yl)-1-(3-methyl-3-phenylpiperidin-1-yl)butan-1-one
• IUPAC传统名: 1-(3-methyl-3-phenylpiperidin-1-yl)-4-(2-methylimidazol-1-yl)butan-1-one
• 别名: 3-methyl-1-[4-(2-methyl-1H-imidazol-1-yl)butanoyl]-3-phenylpiperidine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 1.5598173
• LogD (pH = 7.4): 2.3276603
• Log P: 2.5727272
• 摩尔折射率: 96.6115 cm^3
• 极化性: 37.399895 Å^3
• 极化表面积: 38.13 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: 2
• 质子供体: 0
• Log P: 3.01
• LOG S: -5.22
• 极化表面积: 38.13 Å^2
• 可自由旋转的化学键: 5