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

• ChemBase编号: 535209
• 分子式: C20H26ClN5O4
• 平均质量: 435.90454
• 单一同位素质量: 435.16733202
• SMILES: c1(nnn(c1)C1CCN(C(=O)COc2c(cc(cc2)Cl)C)CC1)C(=O)NCCOC
• Canonical SMILES: COCCNC(=O)c1nnn(c1)C1CCN(CC1)C(=O)COc1ccc(cc1C)Cl
• InChI: InChI=1S/C20H26ClN5O4/c1-14-11-15(21)3-4-18(14)30-13-19(27)25-8-5-16(6-9-25)26-12-17(23-24-26)20(28)22-7-10-29-2/h3-4,11-12,16H,5-10,13H2,1-2H3,(H,22,28)
• InChIKey: QSXQIWJDOVAIDM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.695518
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.321491
• LogD (pH = 7.4): 1.3214718
• Log P: 1.3214914
• 摩尔折射率: 123.4954 cm^3
• 极化性: 42.710457 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: 2.56
• LOG S: -4.75
• 极化表面积: 98.58 Å^2
• 可自由旋转的化学键: 7