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

• ChemBase编号: 673195
• 分子式: C19H28N6O
• 平均质量: 356.46522
• 单一同位素质量: 356.23245955
• SMILES: n1(c(nnc1CN1CCCCC1)C1CN(C(=O)c2[nH]ccc2)CCC1)C
• Canonical SMILES: Cn1c(nnc1C1CCCN(C1)C(=O)c1ccc[nH]1)CN1CCCCC1
• InChI: InChI=1S/C19H28N6O/c1-23-17(14-24-10-3-2-4-11-24)21-22-18(23)15-7-6-12-25(13-15)19(26)16-8-5-9-20-16/h5,8-9,15,20H,2-4,6-7,10-14H2,1H3
• InChIKey: GFKWQDQTXNBRKQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.759833
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.5810173
• LogD (pH = 7.4): 0.71095645
• Log P: 0.8294816
• 摩尔折射率: 103.7284 cm^3
• 极化性: 38.494717 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: -0.19
• LOG S: -2.95
• 极化表面积: 70.05 Å^2
• 可自由旋转的化学键: 4