N-[(3-methyl-1-benzofuran-2-yl)methyl]-1-(piperidin-3-ylmethyl)-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 822203
• 分子式: C19H23N5O2
• 平均质量: 353.41822
• 单一同位素质量: 353.185175
• SMILES: c1(nnn(c1)CC1CNCCC1)C(=O)NCc1c(c2c(o1)cccc2)C
• Canonical SMILES: O=C(c1nnn(c1)CC1CCCNC1)NCc1oc2c(c1C)cccc2
• InChI: InChI=1S/C19H23N5O2/c1-13-15-6-2-3-7-17(15)26-18(13)10-21-19(25)16-12-24(23-22-16)11-14-5-4-8-20-9-14/h2-3,6-7,12,14,20H,4-5,8-11H2,1H3,(H,21,25)
• InChIKey: IVPYVYYSJQLYCH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3-methyl-1-benzofuran-2-yl)methyl]-1-(piperidin-3-ylmethyl)-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: N-[(3-methyl-1-benzofuran-2-yl)methyl]-1-(piperidin-3-ylmethyl)-1,2,3-triazole-4-carboxamide
• 别名: N-[(3-methyl-1-benzofuran-2-yl)methyl]-1-(piperidin-3-ylmethyl)-1H-1,2,3-triazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 11.548914
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.2876478
• LogD (pH = 7.4): -0.8153794
• Log P: 1.7612993
• 摩尔折射率: 110.1695 cm^3
• 极化性: 38.44157 Å^3
• 极化表面积: 84.98 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.93
• LOG S: -3.42
• 极化表面积: 84.98 Å^2
• 可自由旋转的化学键: 5