3-(3-methoxypropyl)-1-[(3-methyl-1-phenyl-1H-pyrazol-4-yl)methyl]piperidine

• ChemBase编号: 591841
• 分子式: C20H29N3O
• 平均质量: 327.46376
• 单一同位素质量: 327.23106256
• SMILES: c1(cn(nc1C)c1ccccc1)CN1CC(CCC1)CCCOC
• Canonical SMILES: COCCCC1CCCN(C1)Cc1cn(nc1C)c1ccccc1
• InChI: InChI=1S/C20H29N3O/c1-17-19(16-23(21-17)20-10-4-3-5-11-20)15-22-12-6-8-18(14-22)9-7-13-24-2/h3-5,10-11,16,18H,6-9,12-15H2,1-2H3
• InChIKey: MKPNPOWMEMSIAQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3-methoxypropyl)-1-[(3-methyl-1-phenyl-1H-pyrazol-4-yl)methyl]piperidine
• IUPAC传统名: 3-(3-methoxypropyl)-1-[(3-methyl-1-phenylpyrazol-4-yl)methyl]piperidine
• 别名: 3-(3-methoxypropyl)-1-[(3-methyl-1-phenyl-1H-pyrazol-4-yl)methyl]piperidine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.28556886
• LogD (pH = 7.4): 1.9157213
• Log P: 3.4427555
• 摩尔折射率: 100.0494 cm^3
• 极化性: 39.102283 Å^3
• 极化表面积: 30.29 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.3
• LOG S: -3.4
• 极化表面积: 30.29 Å^2
• 可自由旋转的化学键: 7