4-[4-ethyl-5-(pyrrolidin-1-ylmethyl)-4H-1,2,4-triazol-3-yl]-1-(1,2-oxazole-3-carbonyl)piperidine

• ChemBase编号: 439693
• 分子式: C18H26N6O2
• 平均质量: 358.43804
• 单一同位素质量: 358.2117241
• SMILES: n1(c(nnc1C1CCN(C(=O)c2nocc2)CC1)CN1CCCC1)CC
• Canonical SMILES: CCn1c(nnc1CN1CCCC1)C1CCN(CC1)C(=O)c1ccon1
• InChI: InChI=1S/C18H26N6O2/c1-2-24-16(13-22-8-3-4-9-22)19-20-17(24)14-5-10-23(11-6-14)18(25)15-7-12-26-21-15/h7,12,14H,2-6,8-11,13H2,1H3
• InChIKey: NIHOCJYAMSUOKK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[4-ethyl-5-(pyrrolidin-1-ylmethyl)-4H-1,2,4-triazol-3-yl]-1-(1,2-oxazole-3-carbonyl)piperidine
• IUPAC传统名: 4-[4-ethyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]-1-(1,2-oxazole-3-carbonyl)piperidine
• 别名: 4-[4-ethyl-5-(pyrrolidin-1-ylmethyl)-4H-1,2,4-triazol-3-yl]-1-(isoxazol-3-ylcarbonyl)piperidine

理论计算性质

Provided by Chembridge

• 极化表面积: 80.29 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 6
• 质子供体: 0
• Log P: -0.57
• LOG S: -2.64

JChem

• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.2125938
• LogD (pH = 7.4): 0.17866749
• Log P: 0.3363239
• 摩尔折射率: 100.4637 cm^3
• 极化性: 36.818825 Å^3
• 极化表面积: 80.29 Å^2