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

• ChemBase编号: 551459
• 分子式: C19H28N6O
• 平均质量: 356.46522
• 单一同位素质量: 356.23245955
• SMILES: n1nc(cn1CC1CN(C(=O)c2[nH]ccc2)CCC1)CN1CCCCC1
• Canonical SMILES: O=C(c1ccc[nH]1)N1CCCC(C1)Cn1nnc(c1)CN1CCCCC1
• InChI: InChI=1S/C19H28N6O/c26-19(18-7-4-8-20-18)24-11-5-6-16(12-24)13-25-15-17(21-22-25)14-23-9-2-1-3-10-23/h4,7-8,15-16,20H,1-3,5-6,9-14H2
• InChIKey: CPKDKGMWCGNGAM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.25153986
• LogD (pH = 7.4): 1.2688955
• Log P: 1.5033824
• 摩尔折射率: 113.2292 cm^3
• 极化性: 38.57007 Å^3
• 极化表面积: 70.05 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 13.760369

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.1
• LOG S: -2.74
• 极化表面积: 70.05 Å^2
• 可自由旋转的化学键: 5