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

• ChemBase编号: 429011
• 分子式: C17H22N4O2S
• 平均质量: 346.44718
• 单一同位素质量: 346.14634696
• SMILES: n1(c(ncc1)C1CCN(C(=O)C2OCCC2)CC1)Cc1ncsc1
• Canonical SMILES: O=C(N1CCC(CC1)c1nccn1Cc1cscn1)C1CCCO1
• InChI: InChI=1S/C17H22N4O2S/c22-17(15-2-1-9-23-15)20-6-3-13(4-7-20)16-18-5-8-21(16)10-14-11-24-12-19-14/h5,8,11-13,15H,1-4,6-7,9-10H2
• InChIKey: HYEDTFCQJMCAHX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(oxolane-2-carbonyl)-4-[1-(1,3-thiazol-4-ylmethyl)-1H-imidazol-2-yl]piperidine
• IUPAC传统名: 1-(oxolane-2-carbonyl)-4-[1-(1,3-thiazol-4-ylmethyl)imidazol-2-yl]piperidine
• 别名: 1-(tetrahydro-2-furanylcarbonyl)-4-[1-(1,3-thiazol-4-ylmethyl)-1H-imidazol-2-yl]piperidine

理论计算性质

JChem

• Acid pKa: 19.953098
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.16834754
• LogD (pH = 7.4): 0.7960137
• Log P: 0.82340676
• 摩尔折射率: 91.3862 cm^3
• 极化性: 35.176624 Å^3
• 极化表面积: 60.25 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: -0.45
• LOG S: -2.65
• 极化表面积: 60.25 Å^2
• 可自由旋转的化学键: 4