1-(1-ethyl-5-methyl-1H-pyrazole-3-carbonyl)-3-(3-methoxypropyl)piperidine

• ChemBase编号: 338163
• 分子式: C16H27N3O2
• 平均质量: 293.40448
• 单一同位素质量: 293.21032712
• SMILES: c1(nn(c(c1)C)CC)C(=O)N1CC(CCC1)CCCOC
• Canonical SMILES: COCCCC1CCCN(C1)C(=O)c1nn(c(c1)C)CC
• InChI: InChI=1S/C16H27N3O2/c1-4-19-13(2)11-15(17-19)16(20)18-9-5-7-14(12-18)8-6-10-21-3/h11,14H,4-10,12H2,1-3H3
• InChIKey: LWEWWVZYOSPIBF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(1-ethyl-5-methyl-1H-pyrazole-3-carbonyl)-3-(3-methoxypropyl)piperidine
• IUPAC传统名: 1-(1-ethyl-5-methylpyrazole-3-carbonyl)-3-(3-methoxypropyl)piperidine
• 别名: 1-[(1-ethyl-5-methyl-1H-pyrazol-3-yl)carbonyl]-3-(3-methoxypropyl)piperidine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.9522383
• LogD (pH = 7.4): 1.952242
• Log P: 1.9522421
• 摩尔折射率: 95.855 cm^3
• 极化性: 31.890177 Å^3
• 极化表面积: 47.36 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 0.37
• LOG S: -1.66
• 极化表面积: 47.36 Å^2
• 可自由旋转的化学键: 6