3-{4-[1-(cyclobutylmethyl)-1H-imidazol-2-yl]piperidine-1-carbonyl}-1λ6-thiolane-1,1-dione

• ChemBase编号: 373918
• 分子式: C18H27N3O3S
• 平均质量: 365.49028
• 单一同位素质量: 365.17731274
• SMILES: S1(=O)(=O)CC(C(=O)N2CCC(c3n(ccn3)CC3CCC3)CC2)CC1
• Canonical SMILES: O=C(C1CCS(=O)(=O)C1)N1CCC(CC1)c1nccn1CC1CCC1
• InChI: InChI=1S/C18H27N3O3S/c22-18(16-6-11-25(23,24)13-16)20-8-4-15(5-9-20)17-19-7-10-21(17)12-14-2-1-3-14/h7,10,14-16H,1-6,8-9,11-13H2
• InChIKey: XQUFVXYAPYLLCT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{4-[1-(cyclobutylmethyl)-1H-imidazol-2-yl]piperidine-1-carbonyl}-1λ^6-thiolane-1,1-dione
• IUPAC传统名: 3-{4-[1-(cyclobutylmethyl)imidazol-2-yl]piperidine-1-carbonyl}-1λ^6-thiolane-1,1-dione
• 别名: 4-[1-(cyclobutylmethyl)-1H-imidazol-2-yl]-1-[(1,1-dioxidotetrahydro-3-thienyl)carbonyl]piperidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.52896786
• LogD (pH = 7.4): 0.12086703
• Log P: 0.15138453
• 摩尔折射率: 96.2409 cm^3
• 极化性: 37.920593 Å^3
• 极化表面积: 72.27 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.22
• LOG S: -3.36
• 极化表面积: 72.27 Å^2
• 可自由旋转的化学键: 4