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

• ChemBase编号: 544074
• 分子式: C20H27N3O2
• 平均质量: 341.44728
• 单一同位素质量: 341.21032712
• SMILES: c1(n(nc(c1)C)C)C(=O)N1CC(CCc2cc(OC)ccc2)CCC1
• Canonical SMILES: COc1cccc(c1)CCC1CCCN(C1)C(=O)c1cc(nn1C)C
• InChI: InChI=1S/C20H27N3O2/c1-15-12-19(22(2)21-15)20(24)23-11-5-7-17(14-23)10-9-16-6-4-8-18(13-16)25-3/h4,6,8,12-13,17H,5,7,9-11,14H2,1-3H3
• InChIKey: WKHCPQMOHYTYFH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.8309581
• LogD (pH = 7.4): 2.831077
• Log P: 2.8310785
• 摩尔折射率: 110.676 cm^3
• 极化性: 37.69545 Å^3
• 极化表面积: 47.36 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: 4
• 质子供体: 0
• Log P: 3.08
• LOG S: -5.17
• 极化表面积: 47.36 Å^2
• 可自由旋转的化学键: 4