1-{3-[1-(cyclopropylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}pentane-1,2-dione

• ChemBase编号: 839576
• 分子式: C17H25N3O2
• 平均质量: 303.3993
• 单一同位素质量: 303.19467706
• SMILES: c1(n(CC2CC2)ccn1)C1CN(C(=O)C(=O)CCC)CCC1
• Canonical SMILES: CCCC(=O)C(=O)N1CCCC(C1)c1nccn1CC1CC1
• InChI: InChI=1S/C17H25N3O2/c1-2-4-15(21)17(22)20-9-3-5-14(12-20)16-18-8-10-19(16)11-13-6-7-13/h8,10,13-14H,2-7,9,11-12H2,1H3
• InChIKey: WXXDCYDMCWMFCV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{3-[1-(cyclopropylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}pentane-1,2-dione
• IUPAC传统名: 1-{3-[1-(cyclopropylmethyl)imidazol-2-yl]piperidin-1-yl}pentane-1,2-dione
• 别名: 1-{3-[1-(cyclopropylmethyl)-1H-imidazol-2-yl]-1-piperidinyl}-1-oxo-2-pentanone

理论计算性质

JChem

• Acid pKa: 19.967619
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.6192087
• LogD (pH = 7.4): 2.2570624
• Log P: 2.2858458
• 摩尔折射率: 84.7096 cm^3
• 极化性: 32.6753 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: 0.77
• LOG S: -2.07
• 极化表面积: 55.2 Å^2
• 可自由旋转的化学键: 6