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

• ChemBase编号: 428968
• 分子式: C17H19N5O2S
• 平均质量: 357.43006
• 单一同位素质量: 357.12594587
• SMILES: c1(C(=O)N2CCC(c3n(Cc4ncsc4)ccn3)CC2)onc(c1)C
• Canonical SMILES: Cc1noc(c1)C(=O)N1CCC(CC1)c1nccn1Cc1cscn1
• InChI: InChI=1S/C17H19N5O2S/c1-12-8-15(24-20-12)17(23)21-5-2-13(3-6-21)16-18-4-7-22(16)9-14-10-25-11-19-14/h4,7-8,10-11,13H,2-3,5-6,9H2,1H3
• InChIKey: LPBPMYAHQHAAKB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3-methyl-1,2-oxazole-5-carbonyl)-4-[1-(1,3-thiazol-4-ylmethyl)-1H-imidazol-2-yl]piperidine
• IUPAC传统名: 1-(3-methyl-1,2-oxazole-5-carbonyl)-4-[1-(1,3-thiazol-4-ylmethyl)imidazol-2-yl]piperidine
• 别名: 1-[(3-methyl-5-isoxazolyl)carbonyl]-4-[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): -0.005194626
• LogD (pH = 7.4): 0.62247264
• Log P: 0.6498657
• 摩尔折射率: 94.228 cm^3
• 极化性: 35.021275 Å^3
• 极化表面积: 77.05 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: 5
• 质子供体: 0
• Log P: -1.3
• LOG S: -2.01
• 极化表面积: 77.05 Å^2
• 可自由旋转的化学键: 4