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

• ChemBase编号: 325054
• 分子式: C21H28N4O4
• 平均质量: 400.47142
• 单一同位素质量: 400.2110554
• SMILES: n1c(cc([nH]1)C)CN(C(=O)c1ccc(OC2CCN(C(=O)COC)CC2)cc1)C
• Canonical SMILES: COCC(=O)N1CCC(CC1)Oc1ccc(cc1)C(=O)N(Cc1n[nH]c(c1)C)C
• InChI: InChI=1S/C21H28N4O4/c1-15-12-17(23-22-15)13-24(2)21(27)16-4-6-18(7-5-16)29-19-8-10-25(11-9-19)20(26)14-28-3/h4-7,12,19H,8-11,13-14H2,1-3H3,(H,22,23)
• InChIKey: JSKOXOOECVTQMO-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-[(5-methyl-1H-pyrazol-3-yl)methyl]benzamide
• IUPAC传统名: 4-{[1-(2-methoxyacetyl)piperidin-4-yl]oxy}-N-methyl-N-[(5-methyl-1H-pyrazol-3-yl)methyl]benzamide
• 别名: 4-{[1-(methoxyacetyl)-4-piperidinyl]oxy}-N-methyl-N-[(5-methyl-1H-pyrazol-3-yl)methyl]benzamide

理论计算性质

JChem

• Acid pKa: 14.482861
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.5026727
• LogD (pH = 7.4): 0.50283414
• Log P: 0.5028362
• 摩尔折射率: 110.4962 cm^3
• 极化性: 41.623653 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: 0.36
• LOG S: -3.63
• 极化表面积: 87.76 Å^2
• 可自由旋转的化学键: 6