3-(2-{4-[1-(cyclobutylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}-2-oxoethyl)-2,3-dihydro-1λ6-thiophene-1,1-dione

• ChemBase编号: 630614
• 分子式: C19H27N3O3S
• 平均质量: 377.50098
• 单一同位素质量: 377.17731274
• SMILES: S1(=O)(=O)C=CC(C1)CC(=O)N1CCC(c2n(ccn2)CC2CCC2)CC1
• Canonical SMILES: O=C(N1CCC(CC1)c1nccn1CC1CCC1)CC1C=CS(=O)(=O)C1
• InChI: InChI=1S/C19H27N3O3S/c23-18(12-16-6-11-26(24,25)14-16)21-8-4-17(5-9-21)19-20-7-10-22(19)13-15-2-1-3-15/h6-7,10-11,15-17H,1-5,8-9,12-14H2
• InChIKey: IODMKMRWUYMPRY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-{4-[1-(cyclobutylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}-2-oxoethyl)-2,3-dihydro-1λ^6-thiophene-1,1-dione
• IUPAC传统名: 3-(2-{4-[1-(cyclobutylmethyl)imidazol-2-yl]piperidin-1-yl}-2-oxoethyl)-2,3-dihydro-1λ^6-thiophene-1,1-dione
• 别名: 4-[1-(cyclobutylmethyl)-1H-imidazol-2-yl]-1-[(1,1-dioxido-2,3-dihydro-3-thienyl)acetyl]piperidine

理论计算性质

JChem

• Acid pKa: 14.801303
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.3308569
• LogD (pH = 7.4): 0.31897807
• Log P: 0.3494956
• 摩尔折射率: 100.9135 cm^3
• 极化性: 39.509136 Å^3
• 极化表面积: 72.27 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: 0.73
• LOG S: -2.58
• 极化表面积: 72.27 Å^2
• 可自由旋转的化学键: 5