4-(2-methyl-1H-imidazol-1-yl)-1-[3-(2-methylphenoxymethyl)piperidin-1-yl]butan-1-one

• ChemBase编号: 441486
• 分子式: C21H29N3O2
• 平均质量: 355.47386
• 单一同位素质量: 355.22597718
• SMILES: N1(C(=O)CCCn2c(ncc2)C)CC(COc2c(C)cccc2)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)COc1ccccc1C)CCCn1ccnc1C
• InChI: InChI=1S/C21H29N3O2/c1-17-7-3-4-9-20(17)26-16-19-8-5-13-24(15-19)21(25)10-6-12-23-14-11-22-18(23)2/h3-4,7,9,11,14,19H,5-6,8,10,12-13,15-16H2,1-2H3
• InChIKey: MDHGCXMVHJKTJL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.5004636
• LogD (pH = 7.4): 2.2683065
• Log P: 2.5133734
• 摩尔折射率: 103.2494 cm^3
• 极化性: 39.83728 Å^3
• 极化表面积: 47.36 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.9
• LOG S: -4.27
• 极化表面积: 47.36 Å^2
• 可自由旋转的化学键: 7