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

• ChemBase编号: 513705
• 分子式: C21H28N4O4
• 平均质量: 400.47142
• 单一同位素质量: 400.2110554
• SMILES: C(=O)(c1c(OC2CCN(C(=O)COC)CC2)cccc1)N(Cc1nc(c[nH]1)C)C
• Canonical SMILES: COCC(=O)N1CCC(CC1)Oc1ccccc1C(=O)N(Cc1[nH]cc(n1)C)C
• InChI: InChI=1S/C21H28N4O4/c1-15-12-22-19(23-15)13-24(2)21(27)17-6-4-5-7-18(17)29-16-8-10-25(11-9-16)20(26)14-28-3/h4-7,12,16H,8-11,13-14H2,1-3H3,(H,22,23)
• InChIKey: YTONFFXEZJGQOZ-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-1H-imidazol-2-yl)methyl]benzamide
• IUPAC传统名: 2-{[1-(2-methoxyacetyl)piperidin-4-yl]oxy}-N-methyl-N-[(4-methyl-1H-imidazol-2-yl)methyl]benzamide
• 别名: 2-{[1-(methoxyacetyl)-4-piperidinyl]oxy}-N-methyl-N-[(4-methyl-1H-imidazol-2-yl)methyl]benzamide

理论计算性质

JChem

• Acid pKa: 13.999288
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.6246207
• LogD (pH = 7.4): -0.0155190285
• Log P: 0.0036856136
• 摩尔折射率: 109.0546 cm^3
• 极化性: 41.635777 Å^3
• 极化表面积: 87.76 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: 5
• 质子供体: 1
• Log P: 0.09
• LOG S: -3.32
• 极化表面积: 87.76 Å^2
• 可自由旋转的化学键: 6