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

• ChemBase编号: 650622
• 分子式: C18H22ClN5O3
• 平均质量: 391.85198
• 单一同位素质量: 391.14111727
• SMILES: c1(nnn(c1)C1CCN(C(=O)c2ccc(cc2)Cl)CC1)C(=O)NCCOC
• Canonical SMILES: COCCNC(=O)c1nnn(c1)C1CCN(CC1)C(=O)c1ccc(cc1)Cl
• InChI: InChI=1S/C18H22ClN5O3/c1-27-11-8-20-17(25)16-12-24(22-21-16)15-6-9-23(10-7-15)18(26)13-2-4-14(19)5-3-13/h2-5,12,15H,6-11H2,1H3,(H,20,25)
• InChIKey: MHLOCXDVCIZYQR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[1-(4-chlorobenzoyl)piperidin-4-yl]-N-(2-methoxyethyl)-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: 1-[1-(4-chlorobenzoyl)piperidin-4-yl]-N-(2-methoxyethyl)-1,2,3-triazole-4-carboxamide
• 别名: 1-[1-(4-chlorobenzoyl)-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): 1.1453403
• LogD (pH = 7.4): 1.1453212
• Log P: 1.1453408
• 摩尔折射率: 113.1626 cm^3
• 极化性: 38.20753 Å^3
• 极化表面积: 89.35 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.63
• LOG S: -4.97
• 极化表面积: 89.35 Å^2
• 可自由旋转的化学键: 5