1,5-dimethyl-N-[1-(2-phenylethyl)piperidin-3-yl]-1H-pyrazole-3-carboxamide

• ChemBase编号: 627415
• 分子式: C19H26N4O
• 平均质量: 326.43594
• 单一同位素质量: 326.21066147
• SMILES: c1(nn(c(c1)C)C)C(=O)NC1CN(CCc2ccccc2)CCC1
• Canonical SMILES: O=C(c1nn(c(c1)C)C)NC1CCCN(C1)CCc1ccccc1
• InChI: InChI=1S/C19H26N4O/c1-15-13-18(21-22(15)2)19(24)20-17-9-6-11-23(14-17)12-10-16-7-4-3-5-8-16/h3-5,7-8,13,17H,6,9-12,14H2,1-2H3,(H,20,24)
• InChIKey: TVEAVWLNULLTMR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1,5-dimethyl-N-[1-(2-phenylethyl)piperidin-3-yl]-1H-pyrazole-3-carboxamide
• IUPAC传统名: 1,5-dimethyl-N-[1-(2-phenylethyl)piperidin-3-yl]pyrazole-3-carboxamide
• 别名: 1,5-dimethyl-N-[1-(2-phenylethyl)-3-piperidinyl]-1H-pyrazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 14.349711
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.039786763
• LogD (pH = 7.4): 1.733788
• Log P: 2.5581772
• 摩尔折射率: 108.3121 cm^3
• 极化性: 36.708355 Å^3
• 极化表面积: 50.16 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: 4
• 质子供体: 1
• Log P: 2.76
• LOG S: -4.03
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 5