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

• ChemBase编号: 496603
• 分子式: C19H24ClN5O4
• 平均质量: 421.87796
• 单一同位素质量: 421.15168195
• SMILES: c1(nnn(c1)C1CN(C(=O)COc2c(Cl)cccc2)CCC1)C(=O)NCCOC
• Canonical SMILES: COCCNC(=O)c1nnn(c1)C1CCCN(C1)C(=O)COc1ccccc1Cl
• InChI: InChI=1S/C19H24ClN5O4/c1-28-10-8-21-19(27)16-12-25(23-22-16)14-5-4-9-24(11-14)18(26)13-29-17-7-3-2-6-15(17)20/h2-3,6-7,12,14H,4-5,8-11,13H2,1H3,(H,21,27)
• InChIKey: NREMCJMPFYTEHD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.693317
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.2654725
• LogD (pH = 7.4): 1.2654532
• Log P: 1.2654729
• 摩尔折射率: 118.2334 cm^3
• 极化性: 40.981087 Å^3
• 极化表面积: 98.58 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 1.98
• LOG S: -4.15
• 极化表面积: 98.58 Å^2
• 可自由旋转的化学键: 7