1-(1-{[2-(prop-2-en-1-yloxy)phenyl]methyl}piperidin-3-yl)-N-(propan-2-yl)-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 721238
• 分子式: C21H29N5O2
• 平均质量: 383.48726
• 单一同位素质量: 383.23212519
• SMILES: c1(nnn(c1)C1CN(Cc2c(OCC=C)cccc2)CCC1)C(=O)NC(C)C
• Canonical SMILES: C=CCOc1ccccc1CN1CCCC(C1)n1nnc(c1)C(=O)NC(C)C
• InChI: InChI=1S/C21H29N5O2/c1-4-12-28-20-10-6-5-8-17(20)13-25-11-7-9-18(14-25)26-15-19(23-24-26)21(27)22-16(2)3/h4-6,8,10,15-16,18H,1,7,9,11-14H2,2-3H3,(H,22,27)
• InChIKey: NVEZXYOUVXFJKM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(1-{[2-(prop-2-en-1-yloxy)phenyl]methyl}piperidin-3-yl)-N-(propan-2-yl)-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: N-isopropyl-1-(1-{[2-(prop-2-en-1-yloxy)phenyl]methyl}piperidin-3-yl)-1,2,3-triazole-4-carboxamide
• 别名: 1-{1-[2-(allyloxy)benzyl]-3-piperidinyl}-N-isopropyl-1H-1,2,3-triazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 11.841105
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.7292774
• LogD (pH = 7.4): 2.4667945
• Log P: 3.0360405
• 摩尔折射率: 121.5577 cm^3
• 极化性: 41.94587 Å^3
• 极化表面积: 72.28 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 3.83
• LOG S: -4.1
• 极化表面积: 72.28 Å^2
• 可自由旋转的化学键: 7