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

• ChemBase编号: 763562
• 分子式: C26H32N4O2
• 平均质量: 432.55788
• 单一同位素质量: 432.25252628
• SMILES: c1(c([nH]nc1C)C)CNC(=O)c1ccc(OC2CCN(CC2)CCc2ccccc2)cc1
• Canonical SMILES: O=C(c1ccc(cc1)OC1CCN(CC1)CCc1ccccc1)NCc1c(C)n[nH]c1C
• InChI: InChI=1S/C26H32N4O2/c1-19-25(20(2)29-28-19)18-27-26(31)22-8-10-23(11-9-22)32-24-13-16-30(17-14-24)15-12-21-6-4-3-5-7-21/h3-11,24H,12-18H2,1-2H3,(H,27,31)(H,28,29)
• InChIKey: XTMQGTBWRVLRTH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.686316
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.17258891
• LogD (pH = 7.4): 1.83507
• Log P: 3.28942
• 摩尔折射率: 129.3562 cm^3
• 极化性: 48.809372 Å^3
• 极化表面积: 70.25 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: 4
• 质子供体: 2
• Log P: 3.55
• LOG S: -6.01
• 极化表面积: 70.25 Å^2
• 可自由旋转的化学键: 8