3-[1-(cyclobutylmethyl)-1H-imidazol-2-yl]-1-{5-[(methylsulfanyl)methyl]furan-2-carbonyl}piperidine

• ChemBase编号: 757101
• 分子式: C20H27N3O2S
• 平均质量: 373.51228
• 单一同位素质量: 373.18239812
• SMILES: c1(n(ccn1)CC1CCC1)C1CN(C(=O)c2oc(cc2)CSC)CCC1
• Canonical SMILES: CSCc1ccc(o1)C(=O)N1CCCC(C1)c1nccn1CC1CCC1
• InChI: InChI=1S/C20H27N3O2S/c1-26-14-17-7-8-18(25-17)20(24)23-10-3-6-16(13-23)19-21-9-11-22(19)12-15-4-2-5-15/h7-9,11,15-16H,2-6,10,12-14H2,1H3
• InChIKey: FMCVTFXHNSNWKM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[1-(cyclobutylmethyl)-1H-imidazol-2-yl]-1-{5-[(methylsulfanyl)methyl]furan-2-carbonyl}piperidine
• IUPAC传统名: 3-[1-(cyclobutylmethyl)imidazol-2-yl]-1-{5-[(methylsulfanyl)methyl]furan-2-carbonyl}piperidine
• 别名: 3-[1-(cyclobutylmethyl)-1H-imidazol-2-yl]-1-{5-[(methylthio)methyl]-2-furoyl}piperidine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.1789968
• LogD (pH = 7.4): 2.8168504
• Log P: 2.8456337
• 摩尔折射率: 105.3251 cm^3
• 极化性: 40.067486 Å^3
• 极化表面积: 51.27 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: 2.4
• LOG S: -3.97
• 极化表面积: 51.27 Å^2
• 可自由旋转的化学键: 6