3-(methanesulfonylmethyl)-1-{[5-(1H-pyrazol-3-yl)furan-2-yl]methyl}piperidine

• ChemBase编号: 755196
• 分子式: C15H21N3O3S
• 平均质量: 323.41054
• 单一同位素质量: 323.13036255
• SMILES: S(=O)(=O)(CC1CN(Cc2oc(c3n[nH]cc3)cc2)CCC1)C
• Canonical SMILES: CS(=O)(=O)CC1CCCN(C1)Cc1ccc(o1)c1n[nH]cc1
• InChI: InChI=1S/C15H21N3O3S/c1-22(19,20)11-12-3-2-8-18(9-12)10-13-4-5-15(21-13)14-6-7-16-17-14/h4-7,12H,2-3,8-11H2,1H3,(H,16,17)
• InChIKey: HSAVQWSSWXYWAG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(methanesulfonylmethyl)-1-{[5-(1H-pyrazol-3-yl)furan-2-yl]methyl}piperidine
• IUPAC传统名: 3-(methanesulfonylmethyl)-1-{[5-(1H-pyrazol-3-yl)furan-2-yl]methyl}piperidine
• 别名: 3-[(methylsulfonyl)methyl]-1-{[5-(1H-pyrazol-3-yl)-2-furyl]methyl}piperidine

理论计算性质

JChem

• Acid pKa: 13.20728
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.0561872
• LogD (pH = 7.4): 0.28559992
• Log P: 0.42216164
• 摩尔折射率: 85.9529 cm^3
• 极化性: 34.667477 Å^3
• 极化表面积: 79.2 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: 5
• 质子供体: 1
• Log P: 0.46
• LOG S: -0.94
• 极化表面积: 79.2 Å^2
• 可自由旋转的化学键: 5