2-(3-methyl-1H-pyrazol-1-yl)-N-[1-(2-phenylethyl)piperidin-3-yl]acetamide

• ChemBase编号: 562367
• 分子式: C19H26N4O
• 平均质量: 326.43594
• 单一同位素质量: 326.21066147
• SMILES: n1(nc(cc1)C)CC(=O)NC1CN(CCc2ccccc2)CCC1
• Canonical SMILES: O=C(Cn1ccc(n1)C)NC1CCCN(C1)CCc1ccccc1
• InChI: InChI=1S/C19H26N4O/c1-16-9-13-23(21-16)15-19(24)20-18-8-5-11-22(14-18)12-10-17-6-3-2-4-7-17/h2-4,6-7,9,13,18H,5,8,10-12,14-15H2,1H3,(H,20,24)
• InChIKey: FKIVANLWASNCIK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-methyl-1H-pyrazol-1-yl)-N-[1-(2-phenylethyl)piperidin-3-yl]acetamide
• IUPAC传统名: 2-(3-methylpyrazol-1-yl)-N-[1-(2-phenylethyl)piperidin-3-yl]acetamide
• 别名: 2-(3-methyl-1H-pyrazol-1-yl)-N-[1-(2-phenylethyl)-3-piperidinyl]acetamide

理论计算性质

JChem

• Acid pKa: 15.372986
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.86675894
• LogD (pH = 7.4): 0.899274
• Log P: 1.9245362
• 摩尔折射率: 106.9543 cm^3
• 极化性: 36.996254 Å^3
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.79
• LOG S: -3.57
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 6