N-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-4-{[1-(2-methoxyacetyl)piperidin-4-yl]oxy}-N-methylbenzamide

• ChemBase编号: 435177
• 分子式: C23H32N4O4
• 平均质量: 428.52458
• 单一同位素质量: 428.24235552
• SMILES: c1(c([nH]nc1C)C)CCN(C(=O)c1ccc(OC2CCN(C(=O)COC)CC2)cc1)C
• Canonical SMILES: COCC(=O)N1CCC(CC1)Oc1ccc(cc1)C(=O)N(CCc1c(C)n[nH]c1C)C
• InChI: InChI=1S/C23H32N4O4/c1-16-21(17(2)25-24-16)11-12-26(3)23(29)18-5-7-19(8-6-18)31-20-9-13-27(14-10-20)22(28)15-30-4/h5-8,20H,9-15H2,1-4H3,(H,24,25)
• InChIKey: KLJXJMDUNFXTPX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-4-{[1-(2-methoxyacetyl)piperidin-4-yl]oxy}-N-methylbenzamide
• IUPAC传统名: N-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-4-{[1-(2-methoxyacetyl)piperidin-4-yl]oxy}-N-methylbenzamide
• 别名: N-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-4-{[1-(methoxyacetyl)-4-piperidinyl]oxy}-N-methylbenzamide

理论计算性质

JChem

• Acid pKa: 15.186685
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.83800274
• LogD (pH = 7.4): 0.8413528
• Log P: 0.8413957
• 摩尔折射率: 120.3649 cm^3
• 极化性: 45.217144 Å^3
• 极化表面积: 87.76 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.21
• LOG S: -3.9
• 极化表面积: 87.76 Å^2
• 可自由旋转的化学键: 7