2-(3-methylphenyl)-1-{3-[1-(propan-2-yl)-1H-imidazol-2-yl]piperidin-1-yl}ethan-1-one

• ChemBase编号: 698576
• 分子式: C20H27N3O
• 平均质量: 325.44788
• 单一同位素质量: 325.2154125
• SMILES: c1(n(ccn1)C(C)C)C1CN(C(=O)Cc2cc(ccc2)C)CCC1
• Canonical SMILES: Cc1cccc(c1)CC(=O)N1CCCC(C1)c1nccn1C(C)C
• InChI: InChI=1S/C20H27N3O/c1-15(2)23-11-9-21-20(23)18-8-5-10-22(14-18)19(24)13-17-7-4-6-16(3)12-17/h4,6-7,9,11-12,15,18H,5,8,10,13-14H2,1-3H3
• InChIKey: DJOLBKOUNAKJAS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-methylphenyl)-1-{3-[1-(propan-2-yl)-1H-imidazol-2-yl]piperidin-1-yl}ethan-1-one
• IUPAC传统名: 1-[3-(1-isopropylimidazol-2-yl)piperidin-1-yl]-2-(3-methylphenyl)ethanone
• 别名: 3-(1-isopropyl-1H-imidazol-2-yl)-1-[(3-methylphenyl)acetyl]piperidine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.5370066
• LogD (pH = 7.4): 3.1646776
• Log P: 3.1920884
• 摩尔折射率: 97.1242 cm^3
• 极化性: 37.31682 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: 2.97
• LOG S: -4.11
• 极化表面积: 38.13 Å^2
• 可自由旋转的化学键: 4