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

• ChemBase编号: 627142
• 分子式: C21H28N4O4
• 平均质量: 400.47142
• 单一同位素质量: 400.2110554
• SMILES: c1(cn(nc1)C)CN(C(=O)c1ccc(OC2CCN(C(=O)COC)CC2)cc1)C
• Canonical SMILES: COCC(=O)N1CCC(CC1)Oc1ccc(cc1)C(=O)N(Cc1cnn(c1)C)C
• InChI: InChI=1S/C21H28N4O4/c1-23(13-16-12-22-24(2)14-16)21(27)17-4-6-18(7-5-17)29-19-8-10-25(11-9-19)20(26)15-28-3/h4-7,12,14,19H,8-11,13,15H2,1-3H3
• InChIKey: KZKVKIYMGWAZRH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 19.83546
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.3453986
• LogD (pH = 7.4): 0.34547806
• Log P: 0.34547907
• 摩尔折射率: 121.0847 cm^3
• 极化性: 41.621025 Å^3
• 极化表面积: 76.9 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: 6
• 质子供体: 0
• Log P: 0.11
• LOG S: -2.39
• 极化表面积: 76.9 Å^2
• 可自由旋转的化学键: 6