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

• ChemBase编号: 716226
• 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)c2c[nH]cc2)CC1)CN1CCOCC1)C
• Canonical SMILES: Cn1c(nnc1C1CCN(CC1)C(=O)c1c[nH]cc1)CN1CCOCC1
• InChI: InChI=1S/C18H26N6O2/c1-22-16(13-23-8-10-26-11-9-23)20-21-17(22)14-3-6-24(7-4-14)18(25)15-2-5-19-12-15/h2,5,12,14,19H,3-4,6-11,13H2,1H3
• InChIKey: MEELWRYTSGTFBM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.708229
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.38186228
• LogD (pH = 7.4): -0.31619838
• Log P: -0.31529358
• 摩尔折射率: 100.9374 cm^3
• 极化性: 37.37062 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: -1.19
• LOG S: -2.11
• 极化表面积: 79.28 Å^2
• 可自由旋转的化学键: 4