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

• ChemBase编号: 573409
• 分子式: C12H21N5O2
• 平均质量: 267.32744
• 单一同位素质量: 267.16952494
• SMILES: c1(nnn(c1)CC1CNCCC1)C(=O)NCCOC
• Canonical SMILES: COCCNC(=O)c1nnn(c1)CC1CCCNC1
• InChI: InChI=1S/C12H21N5O2/c1-19-6-5-14-12(18)11-9-17(16-15-11)8-10-3-2-4-13-7-10/h9-10,13H,2-8H2,1H3,(H,14,18)
• InChIKey: KHQUZGACULHOAU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.720314
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -3.6516619
• LogD (pH = 7.4): -3.1798902
• Log P: -0.57278466
• 摩尔折射率: 82.8406 cm^3
• 极化性: 27.144712 Å^3
• 极化表面积: 81.07 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -0.99
• LOG S: -1.62
• 极化表面积: 81.07 Å^2
• 可自由旋转的化学键: 6