4-methyl-1-{4-[2-(2-methyl-1H-imidazol-1-yl)ethyl]piperidin-1-yl}pentan-1-one

• ChemBase编号: 858084
• 分子式: C17H29N3O
• 平均质量: 291.43166
• 单一同位素质量: 291.23106256
• SMILES: n1(c(ncc1)C)CCC1CCN(C(=O)CCC(C)C)CC1
• Canonical SMILES: CC(CCC(=O)N1CCC(CC1)CCn1ccnc1C)C
• InChI: InChI=1S/C17H29N3O/c1-14(2)4-5-17(21)20-11-7-16(8-12-20)6-10-19-13-9-18-15(19)3/h9,13-14,16H,4-8,10-12H2,1-3H3
• InChIKey: SUQYMXJMIQQMFF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-methyl-1-{4-[2-(2-methyl-1H-imidazol-1-yl)ethyl]piperidin-1-yl}pentan-1-one
• IUPAC传统名: 4-methyl-1-{4-[2-(2-methylimidazol-1-yl)ethyl]piperidin-1-yl}pentan-1-one
• 别名: 4-[2-(2-methyl-1H-imidazol-1-yl)ethyl]-1-(4-methylpentanoyl)piperidine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 1.1462117
• LogD (pH = 7.4): 1.9140481
• Log P: 2.159125
• 摩尔折射率: 85.946 cm^3
• 极化性: 33.24433 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: 2.05
• LOG S: -3.88
• 极化表面积: 38.13 Å^2
• 可自由旋转的化学键: 5