4-methoxy-N-methyl-N-[2-(1-methyl-1H-pyrazol-4-yl)ethyl]-3-{[1-(propan-2-yl)piperidin-4-yl]oxy}benzamide

• ChemBase编号: 408274
• 分子式: C23H34N4O3
• 平均质量: 414.54106
• 单一同位素质量: 414.26309097
• SMILES: C(=O)(c1cc(OC2CCN(CC2)C(C)C)c(cc1)OC)N(CCc1cn(nc1)C)C
• Canonical SMILES: COc1ccc(cc1OC1CCN(CC1)C(C)C)C(=O)N(CCc1cnn(c1)C)C
• InChI: InChI=1S/C23H34N4O3/c1-17(2)27-12-9-20(10-13-27)30-22-14-19(6-7-21(22)29-5)23(28)25(3)11-8-18-15-24-26(4)16-18/h6-7,14-17,20H,8-13H2,1-5H3
• InChIKey: AHYGMWXZROFMNQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-methoxy-N-methyl-N-[2-(1-methyl-1H-pyrazol-4-yl)ethyl]-3-{[1-(propan-2-yl)piperidin-4-yl]oxy}benzamide
• IUPAC传统名: 3-[(1-isopropylpiperidin-4-yl)oxy]-4-methoxy-N-methyl-N-[2-(1-methylpyrazol-4-yl)ethyl]benzamide
• 别名: 3-[(1-isopropyl-4-piperidinyl)oxy]-4-methoxy-N-methyl-N-[2-(1-methyl-1H-pyrazol-4-yl)ethyl]benzamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.97846454
• LogD (pH = 7.4): 0.63732517
• Log P: 2.1970792
• 摩尔折射率: 130.7457 cm^3
• 极化性: 45.57295 Å^3
• 极化表面积: 59.83 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: 6
• 质子供体: 0
• Log P: 1.21
• LOG S: -3.45
• 极化表面积: 59.83 Å^2
• 可自由旋转的化学键: 6