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

• ChemBase编号: 314175
• 分子式: C20H29N5O4
• 平均质量: 403.47536
• 单一同位素质量: 403.22195443
• SMILES: c1(nnn(c1)C1CCN(Cc2cc(c(cc2)OC)OC)CC1)C(=O)NCCOC
• Canonical SMILES: COCCNC(=O)c1nnn(c1)C1CCN(CC1)Cc1ccc(c(c1)OC)OC
• InChI: InChI=1S/C20H29N5O4/c1-27-11-8-21-20(26)17-14-25(23-22-17)16-6-9-24(10-7-16)13-15-4-5-18(28-2)19(12-15)29-3/h4-5,12,14,16H,6-11,13H2,1-3H3,(H,21,26)
• InChIKey: FTDAJMAEOCCVPU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.695607
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -1.5711237
• LogD (pH = 7.4): 0.18971789
• Log P: 0.86935794
• 摩尔折射率: 120.9551 cm^3
• 极化性: 41.761143 Å^3
• 极化表面积: 90.74 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: 8
• 质子供体: 1
• Log P: 1.87
• LOG S: -3.03
• 极化表面积: 90.74 Å^2
• 可自由旋转的化学键: 6