3-[1-(cyclobutylmethyl)-1H-imidazol-2-yl]-1-(4-methyl-1,2,3-thiadiazole-5-carbonyl)piperidine

• ChemBase编号: 757300
• 分子式: C17H23N5OS
• 平均质量: 345.46242
• 单一同位素质量: 345.16233138
• SMILES: c1(C(=O)N2CC(c3n(ccn3)CC3CCC3)CCC2)c(nns1)C
• Canonical SMILES: O=C(c1snnc1C)N1CCCC(C1)c1nccn1CC1CCC1
• InChI: InChI=1S/C17H23N5OS/c1-12-15(24-20-19-12)17(23)22-8-3-6-14(11-22)16-18-7-9-21(16)10-13-4-2-5-13/h7,9,13-14H,2-6,8,10-11H2,1H3
• InChIKey: QLTQJPGWUBUREB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[1-(cyclobutylmethyl)-1H-imidazol-2-yl]-1-(4-methyl-1,2,3-thiadiazole-5-carbonyl)piperidine
• IUPAC传统名: 3-[1-(cyclobutylmethyl)imidazol-2-yl]-1-(4-methyl-1,2,3-thiadiazole-5-carbonyl)piperidine
• 别名: 3-[1-(cyclobutylmethyl)-1H-imidazol-2-yl]-1-[(4-methyl-1,2,3-thiadiazol-5-yl)carbonyl]piperidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.3361745
• LogD (pH = 7.4): 1.9740285
• Log P: 2.002812
• 摩尔折射率: 94.0808 cm^3
• 极化性: 35.202774 Å^3
• 极化表面积: 63.91 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: 1.12
• LOG S: -2.67
• 极化表面积: 63.91 Å^2
• 可自由旋转的化学键: 4