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

• ChemBase编号: 604666
• 分子式: C21H30N4O
• 平均质量: 354.4891
• 单一同位素质量: 354.2419616
• SMILES: c1(nn(c(c1)C)CC)C(=O)N1C(c2ccc(CN(C)C)cc2)CCCC1
• Canonical SMILES: CCn1nc(cc1C)C(=O)N1CCCCC1c1ccc(cc1)CN(C)C
• InChI: InChI=1S/C21H30N4O/c1-5-25-16(2)14-19(22-25)21(26)24-13-7-6-8-20(24)18-11-9-17(10-12-18)15-23(3)4/h9-12,14,20H,5-8,13,15H2,1-4H3
• InChIKey: KDDRXPUKHZKZOG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ({4-[1-(1-ethyl-5-methyl-1H-pyrazole-3-carbonyl)piperidin-2-yl]phenyl}methyl)dimethylamine
• IUPAC传统名: ({4-[1-(1-ethyl-5-methylpyrazole-3-carbonyl)piperidin-2-yl]phenyl}methyl)dimethylamine
• 别名: (4-{1-[(1-ethyl-5-methyl-1H-pyrazol-3-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): 0.060371745
• LogD (pH = 7.4): 1.6906339
• Log P: 3.217321
• 摩尔折射率: 118.327 cm^3
• 极化性: 40.463444 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