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

• ChemBase编号: 768019
• 分子式: C19H25N3O
• 平均质量: 311.4213
• 单一同位素质量: 311.19976244
• SMILES: N1(C(=O)CCn2c(ncc2)C)CC(c2cc(ccc2)C)CCC1
• Canonical SMILES: Cc1cccc(c1)C1CCCN(C1)C(=O)CCn1ccnc1C
• InChI: InChI=1S/C19H25N3O/c1-15-5-3-6-17(13-15)18-7-4-10-22(14-18)19(23)8-11-21-12-9-20-16(21)2/h3,5-6,9,12-13,18H,4,7-8,10-11,14H2,1-2H3
• InChIKey: LFRDSRXQQZOETA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 1.4070165
• LogD (pH = 7.4): 2.1757722
• Log P: 2.4194865
• 摩尔折射率: 92.4996 cm^3
• 极化性: 35.478172 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

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 2.71
• LOG S: -3.79
• 极化表面积: 38.13 Å^2
• 可自由旋转的化学键: 4