1-(2,5-dimethylfuran-3-carbonyl)-4-[1-(1,3-thiazol-4-ylmethyl)-1H-imidazol-2-yl]piperidine

• ChemBase编号: 577519
• 分子式: C19H22N4O2S
• 平均质量: 370.46858
• 单一同位素质量: 370.14634696
• SMILES: c1(C(=O)N2CCC(c3n(Cc4ncsc4)ccn3)CC2)c(oc(c1)C)C
• Canonical SMILES: Cc1oc(c(c1)C(=O)N1CCC(CC1)c1nccn1Cc1cscn1)C
• InChI: InChI=1S/C19H22N4O2S/c1-13-9-17(14(2)25-13)19(24)22-6-3-15(4-7-22)18-20-5-8-23(18)10-16-11-26-12-21-16/h5,8-9,11-12,15H,3-4,6-7,10H2,1-2H3
• InChIKey: BYFRKDFYSDJVDK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2,5-dimethylfuran-3-carbonyl)-4-[1-(1,3-thiazol-4-ylmethyl)-1H-imidazol-2-yl]piperidine
• IUPAC传统名: 1-(2,5-dimethylfuran-3-carbonyl)-4-[1-(1,3-thiazol-4-ylmethyl)imidazol-2-yl]piperidine
• 别名: 1-(2,5-dimethyl-3-furoyl)-4-[1-(1,3-thiazol-4-ylmethyl)-1H-imidazol-2-yl]piperidine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.1182579
• LogD (pH = 7.4): 1.7459241
• Log P: 1.7733171
• 摩尔折射率: 101.1298 cm^3
• 极化性: 37.62056 Å^3
• 极化表面积: 64.16 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: 1.3
• LOG S: -3.01
• 极化表面积: 64.16 Å^2
• 可自由旋转的化学键: 4