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

• ChemBase编号: 329857
• 分子式: C20H27N3O
• 平均质量: 325.44788
• 单一同位素质量: 325.2154125
• SMILES: c1(C2CN(CCCC(=O)c3ccc(cc3)C)CCC2)n(ccn1)C
• Canonical SMILES: Cc1ccc(cc1)C(=O)CCCN1CCCC(C1)c1nccn1C
• InChI: InChI=1S/C20H27N3O/c1-16-7-9-17(10-8-16)19(24)6-4-13-23-12-3-5-18(15-23)20-21-11-14-22(20)2/h7-11,14,18H,3-6,12-13,15H2,1-2H3
• InChIKey: JICIJAGDFATWHG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[3-(1-methyl-1H-imidazol-2-yl)piperidin-1-yl]-1-(4-methylphenyl)butan-1-one
• IUPAC传统名: 4-[3-(1-methylimidazol-2-yl)piperidin-1-yl]-1-(4-methylphenyl)butan-1-one
• 别名: 4-[3-(1-methyl-1H-imidazol-2-yl)-1-piperidinyl]-1-(4-methylphenyl)-1-butanone

理论计算性质

JChem

• Acid pKa: 16.486917
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.04045296
• LogD (pH = 7.4): 2.0270224
• Log P: 3.1153677
• 摩尔折射率: 98.3198 cm^3
• 极化性: 37.61659 Å^3
• 极化表面积: 38.13 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.53
• LOG S: -2.73
• 极化表面积: 38.13 Å^2
• 可自由旋转的化学键: 6