4-[4-methyl-5-(piperidin-1-ylmethyl)-4H-1,2,4-triazol-3-yl]-1-(1H-pyrrole-3-carbonyl)piperidine

• ChemBase编号: 707902
• 分子式: C19H28N6O
• 平均质量: 356.46522
• 单一同位素质量: 356.23245955
• SMILES: n1(c(nnc1C1CCN(C(=O)c2c[nH]cc2)CC1)CN1CCCCC1)C
• Canonical SMILES: Cn1c(nnc1C1CCN(CC1)C(=O)c1c[nH]cc1)CN1CCCCC1
• InChI: InChI=1S/C19H28N6O/c1-23-17(14-24-9-3-2-4-10-24)21-22-18(23)15-6-11-25(12-7-15)19(26)16-5-8-20-13-16/h5,8,13,15,20H,2-4,6-7,9-12,14H2,1H3
• InChIKey: KFKUELAEGXHNQG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.708229
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.6580771
• LogD (pH = 7.4): 0.63475955
• Log P: 0.753573
• 摩尔折射率: 104.0049 cm^3
• 极化性: 38.494244 Å^3
• 极化表面积: 70.05 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: 4
• 质子供体: 1
• Log P: 0.13
• LOG S: -3.22
• 极化表面积: 70.05 Å^2
• 可自由旋转的化学键: 4