2-{[1-(2-methoxyacetyl)piperidin-4-yl]oxy}-N-methyl-N-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]benzamide

• ChemBase编号: 509829
• 分子式: C20H26N4O5
• 平均质量: 402.44424
• 单一同位素质量: 402.19031995
• SMILES: C(=O)(c1c(OC2CCN(C(=O)COC)CC2)cccc1)N(Cc1nonc1C)C
• Canonical SMILES: COCC(=O)N1CCC(CC1)Oc1ccccc1C(=O)N(Cc1nonc1C)C
• InChI: InChI=1S/C20H26N4O5/c1-14-17(22-29-21-14)12-23(2)20(26)16-6-4-5-7-18(16)28-15-8-10-24(11-9-15)19(25)13-27-3/h4-7,15H,8-13H2,1-3H3
• InChIKey: RWDNUMAFSAXWDC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[1-(2-methoxyacetyl)piperidin-4-yl]oxy}-N-methyl-N-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]benzamide
• IUPAC传统名: 2-{[1-(2-methoxyacetyl)piperidin-4-yl]oxy}-N-methyl-N-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]benzamide
• 别名: 2-{[1-(methoxyacetyl)-4-piperidinyl]oxy}-N-methyl-N-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]benzamide

理论计算性质

JChem

• Acid pKa: 19.83546
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -0.28069368
• LogD (pH = 7.4): -0.28069365
• Log P: -0.28069365
• 摩尔折射率: 106.6212 cm^3
• 极化性: 39.997547 Å^3
• 极化表面积: 98.0 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: 7
• 质子供体: 0
• Log P: 0.24
• LOG S: -0.96
• 极化表面积: 98.0 Å^2
• 可自由旋转的化学键: 6