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

• ChemBase编号: 409775
• 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)CN(C(=O)c1ccc(OC2CCN(CC2)CCc2ccccc2)cc1)C
• Canonical SMILES: Cn1nc(c(c1)CN(C(=O)c1ccc(cc1)OC1CCN(CC1)CCc1ccccc1)C)C
• InChI: InChI=1S/C27H34N4O2/c1-21-24(20-30(3)28-21)19-29(2)27(32)23-9-11-25(12-10-23)33-26-14-17-31(18-15-26)16-13-22-7-5-4-6-8-22/h4-12,20,26H,13-19H2,1-3H3
• InChIKey: KPKGRCLJZRFJAB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.32287335
• LogD (pH = 7.4): 1.9834907
• Log P: 3.4372108
• 摩尔折射率: 144.3192 cm^3
• 极化性: 50.650524 Å^3
• 极化表面积: 50.6 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: 0
• Log P: 3.33
• LOG S: -5.35
• 极化表面积: 50.6 Å^2
• 可自由旋转的化学键: 8