1-[4-(1-methyl-1H-imidazol-2-yl)piperidin-1-yl]-5-phenylpentane-1,5-dione

• ChemBase编号: 454754
• 分子式: C20H25N3O2
• 平均质量: 339.4314
• 单一同位素质量: 339.19467706
• SMILES: c1(n(ccn1)C)C1CCN(C(=O)CCCC(=O)c2ccccc2)CC1
• Canonical SMILES: O=C(N1CCC(CC1)c1nccn1C)CCCC(=O)c1ccccc1
• InChI: InChI=1S/C20H25N3O2/c1-22-15-12-21-20(22)17-10-13-23(14-11-17)19(25)9-5-8-18(24)16-6-3-2-4-7-16/h2-4,6-7,12,15,17H,5,8-11,13-14H2,1H3
• InChIKey: NMILKMMVXHDOPC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(1-methyl-1H-imidazol-2-yl)piperidin-1-yl]-5-phenylpentane-1,5-dione
• IUPAC传统名: 1-[4-(1-methylimidazol-2-yl)piperidin-1-yl]-5-phenylpentane-1,5-dione
• 别名: 5-[4-(1-methyl-1H-imidazol-2-yl)-1-piperidinyl]-5-oxo-1-phenyl-1-pentanone

理论计算性质

JChem

• Acid pKa: 16.12764
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.2428169
• LogD (pH = 7.4): 1.9060737
• Log P: 1.9387072
• 摩尔折射率: 97.6591 cm^3
• 极化性: 37.44306 Å^3
• 极化表面积: 55.2 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: 1.8
• LOG S: -3.21
• 极化表面积: 55.2 Å^2
• 可自由旋转的化学键: 6