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

• ChemBase编号: 489037
• 分子式: C22H27N3O4
• 平均质量: 397.46748
• 单一同位素质量: 397.20015636
• SMILES: N1(C(=O)COC)CCC(CC1)Oc1ccc(C(=O)NCc2c(cncc2)C)cc1
• Canonical SMILES: COCC(=O)N1CCC(CC1)Oc1ccc(cc1)C(=O)NCc1ccncc1C
• InChI: InChI=1S/C22H27N3O4/c1-16-13-23-10-7-18(16)14-24-22(27)17-3-5-19(6-4-17)29-20-8-11-25(12-9-20)21(26)15-28-2/h3-7,10,13,20H,8-9,11-12,14-15H2,1-2H3,(H,24,27)
• InChIKey: BRPREJQMHMDIPE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 里宾斯基五规则: true
• Acid pKa: 15.010049
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.7139547
• LogD (pH = 7.4): 0.98433137
• Log P: 0.9896919
• 摩尔折射率: 110.1689 cm^3
• 极化性: 42.055107 Å^3
• 极化表面积: 80.76 Å^2
• 可自由旋转的化学键: 7

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.96
• LOG S: -3.68
• 极化表面积: 80.76 Å^2
• 可自由旋转的化学键: 6