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

• ChemBase编号: 673597
• 分子式: C18H23N5OS
• 平均质量: 357.47312
• 单一同位素质量: 357.16233138
• SMILES: c1(c(onc1C)C)CN1CCC(c2n(Cc3ncsc3)ccn2)CC1
• Canonical SMILES: Cc1onc(c1CN1CCC(CC1)c1nccn1Cc1ncsc1)C
• InChI: InChI=1S/C18H23N5OS/c1-13-17(14(2)24-21-13)10-22-6-3-15(4-7-22)18-19-5-8-23(18)9-16-11-25-12-20-16/h5,8,11-12,15H,3-4,6-7,9-10H2,1-2H3
• InChIKey: WUILPQBFDHQRRS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.7673242
• LogD (pH = 7.4): 0.5333893
• Log P: 1.5728302
• 摩尔折射率: 99.1711 cm^3
• 极化性: 37.160152 Å^3
• 极化表面积: 59.98 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 5
• 质子受体: 5
• 质子供体: 0
• Log P: 0.68
• LOG S: -1.38
• 极化表面积: 59.98 Å^2