3-[2-(4-methoxyphenyl)ethyl]-1-(1-methyl-1H-pyrazole-5-carbonyl)piperidine

• ChemBase编号: 545130
• 分子式: C19H25N3O2
• 平均质量: 327.4207
• 单一同位素质量: 327.19467706
• SMILES: c1(C(=O)N2CC(CCc3ccc(cc3)OC)CCC2)n(ncc1)C
• Canonical SMILES: COc1ccc(cc1)CCC1CCCN(C1)C(=O)c1ccnn1C
• InChI: InChI=1S/C19H25N3O2/c1-21-18(11-12-20-21)19(23)22-13-3-4-16(14-22)6-5-15-7-9-17(24-2)10-8-15/h7-12,16H,3-6,13-14H2,1-2H3
• InChIKey: XYIDXTOZZJGDDQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.6996934
• LogD (pH = 7.4): 2.6997082
• Log P: 2.6997085
• 摩尔折射率: 106.0845 cm^3
• 极化性: 35.934025 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: 2.81
• LOG S: -4.48
• 极化表面积: 47.36 Å^2
• 可自由旋转的化学键: 4