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

• ChemBase编号: 822768
• 分子式: C26H32N4O2
• 平均质量: 432.55788
• 单一同位素质量: 432.25252628
• SMILES: c1(c(n(nc1)C)C)CNC(=O)c1ccc(OC2CCN(CC2)CCc2ccccc2)cc1
• Canonical SMILES: O=C(c1ccc(cc1)OC1CCN(CC1)CCc1ccccc1)NCc1cnn(c1C)C
• InChI: InChI=1S/C26H32N4O2/c1-20-23(19-28-29(20)2)18-27-26(31)22-8-10-24(11-9-22)32-25-13-16-30(17-14-25)15-12-21-6-4-3-5-7-21/h3-11,19,25H,12-18H2,1-2H3,(H,27,31)
• InChIKey: QLYPNLBRRSSBEH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.940499
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.16748217
• LogD (pH = 7.4): 1.8274083
• Log P: 3.281726
• 摩尔折射率: 139.9807 cm^3
• 极化性: 48.808872 Å^3
• 极化表面积: 59.39 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: 3.35
• LOG S: -6.24
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 8