4-({4-methyl-5-[1-(1H-pyrrole-2-carbonyl)piperidin-3-yl]-4H-1,2,4-triazol-3-yl}methyl)morpholine

• ChemBase编号: 503756
• 分子式: C18H26N6O2
• 平均质量: 358.43804
• 单一同位素质量: 358.2117241
• SMILES: n1(c(nnc1CN1CCOCC1)C1CN(C(=O)c2[nH]ccc2)CCC1)C
• Canonical SMILES: Cn1c(nnc1C1CCCN(C1)C(=O)c1ccc[nH]1)CN1CCOCC1
• InChI: InChI=1S/C18H26N6O2/c1-22-16(13-23-8-10-26-11-9-23)20-21-17(22)14-4-3-7-24(12-14)18(25)15-5-2-6-19-15/h2,5-6,14,19H,3-4,7-13H2,1H3
• InChIKey: ONUPWRZRQDTORI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-({4-methyl-5-[1-(1H-pyrrole-2-carbonyl)piperidin-3-yl]-4H-1,2,4-triazol-3-yl}methyl)morpholine
• IUPAC传统名: 4-({4-methyl-5-[1-(1H-pyrrole-2-carbonyl)piperidin-3-yl]-1,2,4-triazol-3-yl}methyl)morpholine
• 别名: 4-({4-methyl-5-[1-(1H-pyrrol-2-ylcarbonyl)piperidin-3-yl]-4H-1,2,4-triazol-3-yl}methyl)morpholine

理论计算性质

JChem

• Acid pKa: 13.759833
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.30578387
• LogD (pH = 7.4): -0.24028748
• Log P: -0.23938501
• 摩尔折射率: 100.6609 cm^3
• 极化性: 37.37109 Å^3
• 极化表面积: 79.28 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: 1
• Log P: -1.51
• LOG S: -1.83
• 极化表面积: 79.28 Å^2
• 可自由旋转的化学键: 4