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

• ChemBase编号: 535167
• 分子式: C27H34N4O2
• 平均质量: 446.58446
• 单一同位素质量: 446.26817635
• SMILES: c1(c(nn(c1)C)C)C(NC(=O)c1ccc(OC2CCN(CC2)CCc2ccccc2)cc1)C
• Canonical SMILES: Cn1nc(c(c1)C(NC(=O)c1ccc(cc1)OC1CCN(CC1)CCc1ccccc1)C)C
• InChI: InChI=1S/C27H34N4O2/c1-20(26-19-30(3)29-21(26)2)28-27(32)23-9-11-24(12-10-23)33-25-14-17-31(18-15-25)16-13-22-7-5-4-6-8-22/h4-12,19-20,25H,13-18H2,1-3H3,(H,28,32)
• InChIKey: YYRXIBBNPKBYHB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.018741
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.5154807
• LogD (pH = 7.4): 2.1758728
• Log P: 3.6301098
• 摩尔折射率: 143.8413 cm^3
• 极化性: 50.650345 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: 3.66
• LOG S: -6.5
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 8