1-(1-ethyl-5-methyl-1H-pyrazole-3-carbonyl)-4-(2-methylphenoxy)piperidine

• ChemBase编号: 707317
• 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)N1CCC(Oc2c(C)cccc2)CC1
• Canonical SMILES: CCn1nc(cc1C)C(=O)N1CCC(CC1)Oc1ccccc1C
• InChI: InChI=1S/C19H25N3O2/c1-4-22-15(3)13-17(20-22)19(23)21-11-9-16(10-12-21)24-18-8-6-5-7-14(18)2/h5-8,13,16H,4,9-12H2,1-3H3
• InChIKey: CYOAIWQIHDGFHY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(1-ethyl-5-methyl-1H-pyrazole-3-carbonyl)-4-(2-methylphenoxy)piperidine
• IUPAC传统名: 1-(1-ethyl-5-methylpyrazole-3-carbonyl)-4-(2-methylphenoxy)piperidine
• 别名: 1-[(1-ethyl-5-methyl-1H-pyrazol-3-yl)carbonyl]-4-(2-methylphenoxy)piperidine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.8069468
• LogD (pH = 7.4): 2.8069506
• Log P: 2.8069506
• 摩尔折射率: 106.3849 cm^3
• 极化性: 35.8601 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: 1.83
• LOG S: -3.15
• 极化表面积: 47.36 Å^2
• 可自由旋转的化学键: 4