1-[(5-chloro-3-ethyl-1-methyl-1H-pyrazol-4-yl)methyl]-3-(methanesulfonylmethyl)piperidine

• ChemBase编号: 714897
• 分子式: C14H24ClN3O2S
• 平均质量: 333.87726
• 单一同位素质量: 333.1277757
• SMILES: c1(c(n(nc1CC)C)Cl)CN1CC(CS(=O)(=O)C)CCC1
• Canonical SMILES: CCc1nn(c(c1CN1CCCC(C1)CS(=O)(=O)C)Cl)C
• InChI: InChI=1S/C14H24ClN3O2S/c1-4-13-12(14(15)17(2)16-13)9-18-7-5-6-11(8-18)10-21(3,19)20/h11H,4-10H2,1-3H3
• InChIKey: VFUMMLKTGNZSSF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(5-chloro-3-ethyl-1-methyl-1H-pyrazol-4-yl)methyl]-3-(methanesulfonylmethyl)piperidine
• IUPAC传统名: 1-[(5-chloro-3-ethyl-1-methylpyrazol-4-yl)methyl]-3-(methanesulfonylmethyl)piperidine
• 别名: 1-[(5-chloro-3-ethyl-1-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): -0.043676503
• LogD (pH = 7.4): 0.660369
• Log P: 0.6834756
• 摩尔折射率: 98.1606 cm^3
• 极化性: 34.150043 Å^3
• 极化表面积: 55.2 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: 4
• 质子供体: 0
• Log P: 0.98
• LOG S: -1.46
• 极化表面积: 55.2 Å^2
• 可自由旋转的化学键: 5