3-(methanesulfonylmethyl)-1-{[3-methyl-1-(prop-2-en-1-yl)-1H-pyrazol-4-yl]methyl}piperidine

• ChemBase编号: 368016
• 分子式: C15H25N3O2S
• 平均质量: 311.4429
• 单一同位素质量: 311.16674806
• SMILES: c1(c(nn(c1)CC=C)C)CN1CC(CS(=O)(=O)C)CCC1
• Canonical SMILES: C=CCn1nc(c(c1)CN1CCCC(C1)CS(=O)(=O)C)C
• InChI: InChI=1S/C15H25N3O2S/c1-4-7-18-11-15(13(2)16-18)10-17-8-5-6-14(9-17)12-21(3,19)20/h4,11,14H,1,5-10,12H2,2-3H3
• InChIKey: ZFWJPYYLIFLDTE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(methanesulfonylmethyl)-1-{[3-methyl-1-(prop-2-en-1-yl)-1H-pyrazol-4-yl]methyl}piperidine
• IUPAC传统名: 3-(methanesulfonylmethyl)-1-{[3-methyl-1-(prop-2-en-1-yl)pyrazol-4-yl]methyl}piperidine
• 别名: 1-[(1-allyl-3-methyl-1H-pyrazol-4-yl)methyl]-3-[(methylsulfonyl)methyl]piperidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.8684525
• LogD (pH = 7.4): 0.30894354
• Log P: 0.39513424
• 摩尔折射率: 97.8905 cm^3
• 极化性: 33.883133 Å^3
• 极化表面积: 55.2 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.38
• LOG S: -0.79
• 极化表面积: 55.2 Å^2
• 可自由旋转的化学键: 6