1-(1-ethyl-5-methyl-1H-pyrazole-4-carbonyl)-2-(2-phenylethyl)piperidine

• ChemBase编号: 511875
• 分子式: C20H27N3O
• 平均质量: 325.44788
• 单一同位素质量: 325.2154125
• SMILES: c1(C(=O)N2C(CCc3ccccc3)CCCC2)c(n(nc1)CC)C
• Canonical SMILES: CCn1ncc(c1C)C(=O)N1CCCCC1CCc1ccccc1
• InChI: InChI=1S/C20H27N3O/c1-3-23-16(2)19(15-21-23)20(24)22-14-8-7-11-18(22)13-12-17-9-5-4-6-10-17/h4-6,9-10,15,18H,3,7-8,11-14H2,1-2H3
• InChIKey: AXQOHIHMKJEDJL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(1-ethyl-5-methyl-1H-pyrazole-4-carbonyl)-2-(2-phenylethyl)piperidine
• IUPAC传统名: 1-(1-ethyl-5-methylpyrazole-4-carbonyl)-2-(2-phenylethyl)piperidine
• 别名: 1-[(1-ethyl-5-methyl-1H-pyrazol-4-yl)carbonyl]-2-(2-phenylethyl)piperidine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.6232595
• LogD (pH = 7.4): 3.6233032
• Log P: 3.6233037
• 摩尔折射率: 109.5123 cm^3
• 极化性: 37.098373 Å^3
• 极化表面积: 38.13 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: 2
• 质子供体: 0
• Log P: 3.31
• LOG S: -4.4
• 极化表面积: 38.13 Å^2
• 可自由旋转的化学键: 5