1-{4-[1-(cyclobutylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}-2-(furan-2-yl)ethane-1,2-dione

• ChemBase编号: 526681
• 分子式: C19H23N3O3
• 平均质量: 341.40422
• 单一同位素质量: 341.17394161
• SMILES: C(=O)(C(=O)N1CCC(c2n(ccn2)CC2CCC2)CC1)c1occc1
• Canonical SMILES: O=C(C(=O)c1ccco1)N1CCC(CC1)c1nccn1CC1CCC1
• InChI: InChI=1S/C19H23N3O3/c23-17(16-5-2-12-25-16)19(24)21-9-6-15(7-10-21)18-20-8-11-22(18)13-14-3-1-4-14/h2,5,8,11-12,14-15H,1,3-4,6-7,9-10,13H2
• InChIKey: ZITINVLKHGYRKU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{4-[1-(cyclobutylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}-2-(furan-2-yl)ethane-1,2-dione
• IUPAC传统名: 1-{4-[1-(cyclobutylmethyl)imidazol-2-yl]piperidin-1-yl}-2-(furan-2-yl)ethane-1,2-dione
• 别名: 2-{4-[1-(cyclobutylmethyl)-1H-imidazol-2-yl]-1-piperidinyl}-1-(2-furyl)-2-oxoethanone

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.2339104
• LogD (pH = 7.4): 1.8837451
• Log P: 1.9142625
• 摩尔折射率: 92.8936 cm^3
• 极化性: 35.454903 Å^3
• 极化表面积: 68.34 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.76
• LOG S: -2.34
• 极化表面积: 68.34 Å^2
• 可自由旋转的化学键: 5