N-(2-methoxyethyl)-1-{1-[(6-methylpyridin-2-yl)methyl]piperidin-4-yl}-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 376569
• 分子式: C18H26N6O2
• 平均质量: 358.43804
• 单一同位素质量: 358.2117241
• SMILES: c1(nnn(c1)C1CCN(Cc2nc(ccc2)C)CC1)C(=O)NCCOC
• Canonical SMILES: COCCNC(=O)c1nnn(c1)C1CCN(CC1)Cc1cccc(n1)C
• InChI: InChI=1S/C18H26N6O2/c1-14-4-3-5-15(20-14)12-23-9-6-16(7-10-23)24-13-17(21-22-24)18(25)19-8-11-26-2/h3-5,13,16H,6-12H2,1-2H3,(H,19,25)
• InChIKey: QNGSAWGEWPUKHZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-methoxyethyl)-1-{1-[(6-methylpyridin-2-yl)methyl]piperidin-4-yl}-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: N-(2-methoxyethyl)-1-{1-[(6-methylpyridin-2-yl)methyl]piperidin-4-yl}-1,2,3-triazole-4-carboxamide
• 别名: N-(2-methoxyethyl)-1-{1-[(6-methyl-2-pyridinyl)methyl]-4-piperidinyl}-1H-1,2,3-triazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 11.695545
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.691632
• LogD (pH = 7.4): -0.10941827
• Log P: 0.17987008
• 摩尔折射率: 109.9411 cm^3
• 极化性: 37.57231 Å^3
• 极化表面积: 85.17 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 1.21
• LOG S: -3.26
• 极化表面积: 85.17 Å^2
• 可自由旋转的化学键: 6