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

• ChemBase编号: 415024
• 分子式: C19H27N3O2S
• 平均质量: 361.50158
• 单一同位素质量: 361.18239812
• SMILES: c1(c(n2nccc2)c(cc(c1)C)C)CN1CC(CS(=O)(=O)C)CCC1
• Canonical SMILES: Cc1cc(CN2CCCC(C2)CS(=O)(=O)C)c(c(c1)C)n1cccn1
• InChI: InChI=1S/C19H27N3O2S/c1-15-10-16(2)19(22-9-5-7-20-22)18(11-15)13-21-8-4-6-17(12-21)14-25(3,23)24/h5,7,9-11,17H,4,6,8,12-14H2,1-3H3
• InChIKey: IUZPNELUVZYVBB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[3,5-dimethyl-2-(1H-pyrazol-1-yl)phenyl]methyl}-3-(methanesulfonylmethyl)piperidine
• IUPAC传统名: 1-{[3,5-dimethyl-2-(pyrazol-1-yl)phenyl]methyl}-3-(methanesulfonylmethyl)piperidine
• 别名: 1-[3,5-dimethyl-2-(1H-pyrazol-1-yl)benzyl]-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): 0.13031682
• LogD (pH = 7.4): 1.8048097
• Log P: 2.2173154
• 摩尔折射率: 103.677 cm^3
• 极化性: 40.63197 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: 1.96
• LOG S: -2.5
• 极化表面积: 55.2 Å^2
• 可自由旋转的化学键: 5