1-{4-[1-(cyclopropylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}-4-methylpentane-1,2-dione

• ChemBase编号: 855030
• 分子式: C18H27N3O2
• 平均质量: 317.42588
• 单一同位素质量: 317.21032712
• SMILES: n1(c(ncc1)C1CCN(C(=O)C(=O)CC(C)C)CC1)CC1CC1
• Canonical SMILES: CC(CC(=O)C(=O)N1CCC(CC1)c1nccn1CC1CC1)C
• InChI: InChI=1S/C18H27N3O2/c1-13(2)11-16(22)18(23)20-8-5-15(6-9-20)17-19-7-10-21(17)12-14-3-4-14/h7,10,13-15H,3-6,8-9,11-12H2,1-2H3
• InChIKey: GLQVTKXRVUAMNH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{4-[1-(cyclopropylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}-4-methylpentane-1,2-dione
• IUPAC传统名: 1-{4-[1-(cyclopropylmethyl)imidazol-2-yl]piperidin-1-yl}-4-methylpentane-1,2-dione
• 别名: 1-{4-[1-(cyclopropylmethyl)-1H-imidazol-2-yl]-1-piperidinyl}-4-methyl-1-oxo-2-pentanone

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.7366053
• LogD (pH = 7.4): 2.3864398
• Log P: 2.4169574
• 摩尔折射率: 89.4122 cm^3
• 极化性: 34.513542 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: 1.07
• LOG S: -2.43
• 极化表面积: 55.2 Å^2
• 可自由旋转的化学键: 6