N-[2-(2,3-dimethoxyphenyl)ethyl]-1-[2-(piperidin-1-yl)ethyl]-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 404654
• 分子式: C20H29N5O3
• 平均质量: 387.47596
• 单一同位素质量: 387.22703981
• SMILES: c1(nnn(c1)CCN1CCCCC1)C(=O)NCCc1c(c(OC)ccc1)OC
• Canonical SMILES: COc1c(CCNC(=O)c2nnn(c2)CCN2CCCCC2)cccc1OC
• InChI: InChI=1S/C20H29N5O3/c1-27-18-8-6-7-16(19(18)28-2)9-10-21-20(26)17-15-25(23-22-17)14-13-24-11-4-3-5-12-24/h6-8,15H,3-5,9-14H2,1-2H3,(H,21,26)
• InChIKey: DENCPNCKCZQVHC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.72622
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.896832
• LogD (pH = 7.4): 0.83730066
• Log P: 2.0471992
• 摩尔折射率: 119.3766 cm^3
• 极化性: 41.0454 Å^3
• 极化表面积: 81.51 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 1.81
• LOG S: -3.8
• 极化表面积: 81.51 Å^2
• 可自由旋转的化学键: 7