N-[(2,2-dimethyl-2,3-dihydro-1-benzofuran-5-yl)methyl]-1-(piperidin-3-ylmethyl)-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 445145
• 分子式: C20H27N5O2
• 平均质量: 369.46068
• 单一同位素质量: 369.21647513
• SMILES: c1(nnn(c1)CC1CNCCC1)C(=O)NCc1cc2c(OC(C2)(C)C)cc1
• Canonical SMILES: O=C(c1nnn(c1)CC1CCCNC1)NCc1ccc2c(c1)CC(O2)(C)C
• InChI: InChI=1S/C20H27N5O2/c1-20(2)9-16-8-14(5-6-18(16)27-20)11-22-19(26)17-13-25(24-23-17)12-15-4-3-7-21-10-15/h5-6,8,13,15,21H,3-4,7,9-12H2,1-2H3,(H,22,26)
• InChIKey: FBGJPEKCXZMJCP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2,2-dimethyl-2,3-dihydro-1-benzofuran-5-yl)methyl]-1-(piperidin-3-ylmethyl)-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: N-[(2,2-dimethyl-3H-1-benzofuran-5-yl)methyl]-1-(piperidin-3-ylmethyl)-1,2,3-triazole-4-carboxamide
• 别名: N-[(2,2-dimethyl-2,3-dihydro-1-benzofuran-5-yl)methyl]-1-(piperidin-3-ylmethyl)-1H-1,2,3-triazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 11.744047
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.3008465
• LogD (pH = 7.4): -0.8291282
• Log P: 1.7814198
• 摩尔折射率: 115.2395 cm^3
• 极化性: 39.54689 Å^3
• 极化表面积: 81.07 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: 2.01
• LOG S: -3.61
• 极化表面积: 81.07 Å^2
• 可自由旋转的化学键: 5