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

• ChemBase编号: 322593
• 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)c(nn(c1)CC)C
• Canonical SMILES: CCn1nc(c(c1)C(=O)N1CCCCC1c1ccc(cc1)CN(C)C)C
• InChI: InChI=1S/C21H30N4O/c1-5-24-15-19(16(2)22-24)21(26)25-13-7-6-8-20(25)18-11-9-17(10-12-18)14-23(3)4/h9-12,15,20H,5-8,13-14H2,1-4H3
• InChIKey: UUKOVZHLMHKTAX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ({4-[1-(1-ethyl-3-methyl-1H-pyrazole-4-carbonyl)piperidin-2-yl]phenyl}methyl)dimethylamine
• IUPAC传统名: ({4-[1-(1-ethyl-3-methylpyrazole-4-carbonyl)piperidin-2-yl]phenyl}methyl)dimethylamine
• 别名: (4-{1-[(1-ethyl-3-methyl-1H-pyrazol-4-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): -0.3938012
• LogD (pH = 7.4): 1.2365894
• Log P: 2.7632794
• 摩尔折射率: 118.1408 cm^3
• 极化性: 40.45803 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: 2.13
• LOG S: -3.6
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 5