2-{[1-(2-methoxyacetyl)piperidin-4-yl]oxy}-N-[1-(4-methyl-4H-1,2,4-triazol-3-yl)ethyl]benzamide

• ChemBase编号: 480812
• 分子式: C20H27N5O4
• 平均质量: 401.45948
• 单一同位素质量: 401.20630437
• SMILES: c1(n(cnn1)C)C(NC(=O)c1c(OC2CCN(C(=O)COC)CC2)cccc1)C
• Canonical SMILES: COCC(=O)N1CCC(CC1)Oc1ccccc1C(=O)NC(c1nncn1C)C
• InChI: InChI=1S/C20H27N5O4/c1-14(19-23-21-13-24(19)2)22-20(27)16-6-4-5-7-17(16)29-15-8-10-25(11-9-15)18(26)12-28-3/h4-7,13-15H,8-12H2,1-3H3,(H,22,27)
• InChIKey: FGJDUWGRQGGBLO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[1-(2-methoxyacetyl)piperidin-4-yl]oxy}-N-[1-(4-methyl-4H-1,2,4-triazol-3-yl)ethyl]benzamide
• IUPAC传统名: 2-{[1-(2-methoxyacetyl)piperidin-4-yl]oxy}-N-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]benzamide
• 别名: 2-{[1-(methoxyacetyl)piperidin-4-yl]oxy}-N-[1-(4-methyl-4H-1,2,4-triazol-3-yl)ethyl]benzamide

理论计算性质

Provided by Chembridge

• 极化表面积: 98.58 Å^2
• 可自由旋转的化学键: 7
• 质子受体: 6
• 质子供体: 1
• Log P: -0.04
• LOG S: -3.4

JChem

• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• Acid pKa: 14.060348
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.51949024
• LogD (pH = 7.4): -0.51937354
• Log P: -0.519372
• 摩尔折射率: 109.1732 cm^3
• 极化性: 40.782627 Å^3
• 极化表面积: 98.58 Å^2