N-(naphthalen-1-ylmethyl)-1-(piperidin-3-ylmethyl)-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 791283
• 分子式: C20H23N5O
• 平均质量: 349.42952
• 单一同位素质量: 349.19026038
• SMILES: c1(nnn(c1)CC1CNCCC1)C(=O)NCc1c2c(ccc1)cccc2
• Canonical SMILES: O=C(c1nnn(c1)CC1CCCNC1)NCc1cccc2c1cccc2
• InChI: InChI=1S/C20H23N5O/c26-20(19-14-25(24-23-19)13-15-5-4-10-21-11-15)22-12-17-8-3-7-16-6-1-2-9-18(16)17/h1-3,6-9,14-15,21H,4-5,10-13H2,(H,22,26)
• InChIKey: BOQRKIZSHGRZIM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(naphthalen-1-ylmethyl)-1-(piperidin-3-ylmethyl)-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: N-(naphthalen-1-ylmethyl)-1-(piperidin-3-ylmethyl)-1,2,3-triazole-4-carboxamide
• 别名: N-(1-naphthylmethyl)-1-(piperidin-3-ylmethyl)-1H-1,2,3-triazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 11.698818
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.89073455
• LogD (pH = 7.4): -0.4189117
• Log P: 2.1849284
• 摩尔折射率: 112.8599 cm^3
• 极化性: 39.81266 Å^3
• 极化表面积: 71.84 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: 4
• 质子供体: 2
• Log P: 2.09
• LOG S: -3.53
• 极化表面积: 71.84 Å^2
• 可自由旋转的化学键: 5