1-[(3-ethyl-1,2-oxazol-5-yl)methyl]-3-[1-(1,3-thiazol-4-ylmethyl)-1H-imidazol-2-yl]piperidine

• ChemBase编号: 730914
• 分子式: C18H23N5OS
• 平均质量: 357.47312
• 单一同位素质量: 357.16233138
• SMILES: c1(n(Cc2ncsc2)ccn1)C1CN(Cc2onc(c2)CC)CCC1
• Canonical SMILES: CCc1noc(c1)CN1CCCC(C1)c1nccn1Cc1cscn1
• InChI: InChI=1S/C18H23N5OS/c1-2-15-8-17(24-21-15)11-22-6-3-4-14(9-22)18-19-5-7-23(18)10-16-12-25-13-20-16/h5,7-8,12-14H,2-4,6,9-11H2,1H3
• InChIKey: HMDJBNUYHLZIMI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3-ethyl-1,2-oxazol-5-yl)methyl]-3-[1-(1,3-thiazol-4-ylmethyl)-1H-imidazol-2-yl]piperidine
• IUPAC传统名: 1-[(3-ethyl-1,2-oxazol-5-yl)methyl]-3-[1-(1,3-thiazol-4-ylmethyl)imidazol-2-yl]piperidine
• 别名: 1-[(3-ethyl-5-isoxazolyl)methyl]-3-[1-(1,3-thiazol-4-ylmethyl)-1H-imidazol-2-yl]piperidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.0493258
• LogD (pH = 7.4): 1.2665637
• Log P: 2.1497133
• 摩尔折射率: 98.3718 cm^3
• 极化性: 37.235588 Å^3
• 极化表面积: 59.98 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: 5
• 质子供体: 0
• Log P: 0.85
• LOG S: -1.52
• 极化表面积: 59.98 Å^2
• 可自由旋转的化学键: 6