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

• ChemBase编号: 425091
• 分子式: C19H25N3O2
• 平均质量: 327.4207
• 单一同位素质量: 327.19467706
• SMILES: c1(n[nH]c(c1)C)C(=O)N1CC(CCc2cc(OC)ccc2)CCC1
• Canonical SMILES: COc1cccc(c1)CCC1CCCN(C1)C(=O)c1n[nH]c(c1)C
• InChI: InChI=1S/C19H25N3O2/c1-14-11-18(21-20-14)19(23)22-10-4-6-16(13-22)9-8-15-5-3-7-17(12-15)24-2/h3,5,7,11-12,16H,4,6,8-10,13H2,1-2H3,(H,20,21)
• InChIKey: KHCHIRBFHAWPCB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.904214
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.2414358
• LogD (pH = 7.4): 3.2413101
• Log P: 3.241443
• 摩尔折射率: 95.7687 cm^3
• 极化性: 35.939022 Å^3
• 极化表面积: 58.22 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: 1
• Log P: 3.19
• LOG S: -5.31
• 极化表面积: 58.22 Å^2
• 可自由旋转的化学键: 4