4-(4-{1-[3-(dimethyl-1,2-oxazol-4-yl)propyl]-1H-imidazol-2-yl}-1H-1,2,3-triazol-1-yl)piperidine

• ChemBase编号: 846053
• 分子式: C18H25N7O
• 平均质量: 355.4374
• 单一同位素质量: 355.21205846
• SMILES: c1(nnn(c1)C1CCNCC1)c1n(ccn1)CCCc1c(onc1C)C
• Canonical SMILES: Cc1onc(c1CCCn1ccnc1c1nnn(c1)C1CCNCC1)C
• InChI: InChI=1S/C18H25N7O/c1-13-16(14(2)26-22-13)4-3-10-24-11-9-20-18(24)17-12-25(23-21-17)15-5-7-19-8-6-15/h9,11-12,15,19H,3-8,10H2,1-2H3
• InChIKey: CXXZXUQJEOXPRL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(4-{1-[3-(dimethyl-1,2-oxazol-4-yl)propyl]-1H-imidazol-2-yl}-1H-1,2,3-triazol-1-yl)piperidine
• IUPAC传统名: 4-(4-{1-[3-(dimethyl-1,2-oxazol-4-yl)propyl]imidazol-2-yl}-1,2,3-triazol-1-yl)piperidine
• 别名: 4-(4-{1-[3-(3,5-dimethylisoxazol-4-yl)propyl]-1H-imidazol-2-yl}-1H-1,2,3-triazol-1-yl)piperidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.9564984
• LogD (pH = 7.4): -1.2763101
• Log P: 1.3329947
• 摩尔折射率: 121.2077 cm^3
• 极化性: 37.76371 Å^3
• 极化表面积: 86.59 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: 6
• 质子供体: 1
• Log P: 0.5
• LOG S: -1.21
• 极化表面积: 86.59 Å^2
• 可自由旋转的化学键: 6