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

• ChemBase编号: 334462
• 分子式: C19H26N4O
• 平均质量: 326.43594
• 单一同位素质量: 326.21066147
• SMILES: c1(C(=O)N(C2CN(CCc3ccccc3)CCC2)C)n(ncc1)C
• Canonical SMILES: CN(C(=O)c1ccnn1C)C1CCCN(C1)CCc1ccccc1
• InChI: InChI=1S/C19H26N4O/c1-21(19(24)18-10-12-20-22(18)2)17-9-6-13-23(15-17)14-11-16-7-4-3-5-8-16/h3-5,7-8,10,12,17H,6,9,11,13-15H2,1-2H3
• InChIKey: YATLVPZSNBXEQN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.7079867
• LogD (pH = 7.4): 1.0524788
• Log P: 2.116443
• 摩尔折射率: 108.3086 cm^3
• 极化性: 36.78514 Å^3
• 极化表面积: 41.37 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: 0
• Log P: 2.42
• LOG S: -3.15
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 5