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

• ChemBase编号: 589542
• 分子式: C19H23ClFN5O3
• 平均质量: 423.8690232
• 单一同位素质量: 423.14734552
• SMILES: c1(nnn(c1)C1CCN(C(=O)Cc2c(cc(cc2)F)Cl)CC1)C(=O)NCCOC
• Canonical SMILES: COCCNC(=O)c1nnn(c1)C1CCN(CC1)C(=O)Cc1ccc(cc1Cl)F
• InChI: InChI=1S/C19H23ClFN5O3/c1-29-9-6-22-19(28)17-12-26(24-23-17)15-4-7-25(8-5-15)18(27)10-13-2-3-14(21)11-16(13)20/h2-3,11-12,15H,4-10H2,1H3,(H,22,28)
• InChIKey: NGWVIUMNNBKTPE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.695523
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.2682077
• LogD (pH = 7.4): 1.2681886
• Log P: 1.2682081
• 摩尔折射率: 117.4304 cm^3
• 极化性: 40.001568 Å^3
• 极化表面积: 89.35 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: 6
• 质子供体: 1
• Log P: 1.65
• LOG S: -4.91
• 极化表面积: 89.35 Å^2
• 可自由旋转的化学键: 6