1-(1-ethyl-5-methyl-1H-pyrazole-3-carbonyl)-2-(3-methoxyphenyl)piperidine

• ChemBase编号: 841405
• 分子式: C19H25N3O2
• 平均质量: 327.4207
• 单一同位素质量: 327.19467706
• SMILES: c1(nn(c(c1)C)CC)C(=O)N1C(c2cc(OC)ccc2)CCCC1
• Canonical SMILES: COc1cccc(c1)C1CCCCN1C(=O)c1cc(n(n1)CC)C
• InChI: InChI=1S/C19H25N3O2/c1-4-22-14(2)12-17(20-22)19(23)21-11-6-5-10-18(21)15-8-7-9-16(13-15)24-3/h7-9,12-13,18H,4-6,10-11H2,1-3H3
• InChIKey: AUZAGTVAXLFHMD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(1-ethyl-5-methyl-1H-pyrazole-3-carbonyl)-2-(3-methoxyphenyl)piperidine
• IUPAC传统名: 1-(1-ethyl-5-methylpyrazole-3-carbonyl)-2-(3-methoxyphenyl)piperidine
• 别名: 1-[(1-ethyl-5-methyl-1H-pyrazol-3-yl)carbonyl]-2-(3-methoxyphenyl)piperidine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.1182494
• LogD (pH = 7.4): 3.118253
• Log P: 3.118253
• 摩尔折射率: 106.2475 cm^3
• 极化性: 35.930885 Å^3
• 极化表面积: 47.36 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.66
• LOG S: -3.0
• 极化表面积: 47.36 Å^2
• 可自由旋转的化学键: 4