1-{1-[4-(1-ethyl-3-methyl-1H-pyrazol-4-yl)phenyl]ethyl}piperidine

• ChemBase编号: 685637
• 分子式: C19H27N3
• 平均质量: 297.43778
• 单一同位素质量: 297.22049788
• SMILES: c1(c(nn(c1)CC)C)c1ccc(C(N2CCCCC2)C)cc1
• Canonical SMILES: CCn1cc(c(n1)C)c1ccc(cc1)C(N1CCCCC1)C
• InChI: InChI=1S/C19H27N3/c1-4-22-14-19(15(2)20-22)18-10-8-17(9-11-18)16(3)21-12-6-5-7-13-21/h8-11,14,16H,4-7,12-13H2,1-3H3
• InChIKey: RBFINNCHFZDYBZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{1-[4-(1-ethyl-3-methyl-1H-pyrazol-4-yl)phenyl]ethyl}piperidine
• IUPAC传统名: 1-{1-[4-(1-ethyl-3-methylpyrazol-4-yl)phenyl]ethyl}piperidine
• 别名: 1-{1-[4-(1-ethyl-3-methyl-1H-pyrazol-4-yl)phenyl]ethyl}piperidine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 0.31940886
• LogD (pH = 7.4): 1.4532508
• Log P: 3.7448473
• 摩尔折射率: 104.5412 cm^3
• 极化性: 37.228325 Å^3
• 极化表面积: 21.06 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: 2
• 质子供体: 0
• Log P: 3.98
• LOG S: -3.76
• 极化表面积: 21.06 Å^2
• 可自由旋转的化学键: 4