N-[1-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-N-methyl-2-(4-phenylpiperidin-1-yl)acetamide

• ChemBase编号: 333862
• 分子式: C21H30N4O
• 平均质量: 354.4891
• 单一同位素质量: 354.2419616
• SMILES: c1(C(N(C(=O)CN2CCC(CC2)c2ccccc2)C)C)c([nH]nc1C)C
• Canonical SMILES: O=C(N(C(c1c(C)n[nH]c1C)C)C)CN1CCC(CC1)c1ccccc1
• InChI: InChI=1S/C21H30N4O/c1-15-21(16(2)23-22-15)17(3)24(4)20(26)14-25-12-10-19(11-13-25)18-8-6-5-7-9-18/h5-9,17,19H,10-14H2,1-4H3,(H,22,23)
• InChIKey: USDGFBPOFDZKIR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-N-methyl-2-(4-phenylpiperidin-1-yl)acetamide
• IUPAC传统名: N-[1-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-N-methyl-2-(4-phenylpiperidin-1-yl)acetamide
• 别名: N-[1-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-N-methyl-2-(4-phenylpiperidin-1-yl)acetamide

理论计算性质

JChem

• Acid pKa: 15.012277
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.07938038
• LogD (pH = 7.4): 1.8112068
• Log P: 2.355915
• 摩尔折射率: 106.9339 cm^3
• 极化性: 40.59989 Å^3
• 极化表面积: 52.23 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.46
• LOG S: -3.89
• 极化表面积: 52.23 Å^2
• 可自由旋转的化学键: 5