({4-[1-(1-ethyl-3-methyl-1H-pyrazole-5-carbonyl)piperidin-2-yl]phenyl}methyl)dimethylamine

• ChemBase编号: 432989
• 分子式: C21H30N4O
• 平均质量: 354.4891
• 单一同位素质量: 354.2419616
• SMILES: c1(C(=O)N2C(c3ccc(CN(C)C)cc3)CCCC2)n(nc(c1)C)CC
• Canonical SMILES: CCn1nc(cc1C(=O)N1CCCCC1c1ccc(cc1)CN(C)C)C
• InChI: InChI=1S/C21H30N4O/c1-5-25-20(14-16(2)22-25)21(26)24-13-7-6-8-19(24)18-11-9-17(10-12-18)15-23(3)4/h9-12,14,19H,5-8,13,15H2,1-4H3
• InChIKey: QROZYNJEKKYOFX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ({4-[1-(1-ethyl-3-methyl-1H-pyrazole-5-carbonyl)piperidin-2-yl]phenyl}methyl)dimethylamine
• IUPAC传统名: ({4-[1-(2-ethyl-5-methylpyrazole-3-carbonyl)piperidin-2-yl]phenyl}methyl)dimethylamine
• 别名: (4-{1-[(1-ethyl-3-methyl-1H-pyrazol-5-yl)carbonyl]-2-piperidinyl}benzyl)dimethylamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.47377616
• LogD (pH = 7.4): 1.156592
• Log P: 2.6832807
• 摩尔折射率: 118.0183 cm^3
• 极化性: 40.45953 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: 3
• 质子供体: 0
• Log P: 1.51
• LOG S: -3.07
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 5