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

• ChemBase编号: 630926
• 分子式: C19H27N3O2S
• 平均质量: 361.50158
• 单一同位素质量: 361.18239812
• SMILES: n1(nc(cc1C)C)c1cc(CN2CC(CS(=O)(=O)C)CCC2)ccc1
• Canonical SMILES: Cc1nn(c(c1)C)c1cccc(c1)CN1CCCC(C1)CS(=O)(=O)C
• InChI: InChI=1S/C19H27N3O2S/c1-15-10-16(2)22(20-15)19-8-4-6-17(11-19)12-21-9-5-7-18(13-21)14-25(3,23)24/h4,6,8,10-11,18H,5,7,9,12-14H2,1-3H3
• InChIKey: WVLONXHNKMRAQL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[3-(3,5-dimethyl-1H-pyrazol-1-yl)phenyl]methyl}-3-(methanesulfonylmethyl)piperidine
• IUPAC传统名: 1-{[3-(3,5-dimethylpyrazol-1-yl)phenyl]methyl}-3-(methanesulfonylmethyl)piperidine
• 别名: 1-[3-(3,5-dimethyl-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): -0.24586087
• LogD (pH = 7.4): 1.2819624
• Log P: 1.5214041
• 摩尔折射率: 103.3358 cm^3
• 极化性: 40.62892 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