5-{[3-(methanesulfonylmethyl)piperidin-1-yl]methyl}-2-(3-methylphenyl)pyrimidine

• ChemBase编号: 382385
• 分子式: C19H25N3O2S
• 平均质量: 359.4857
• 单一同位素质量: 359.16674806
• SMILES: S(=O)(=O)(CC1CN(Cc2cnc(nc2)c2cc(ccc2)C)CCC1)C
• Canonical SMILES: Cc1cccc(c1)c1ncc(cn1)CN1CCCC(C1)CS(=O)(=O)C
• InChI: InChI=1S/C19H25N3O2S/c1-15-5-3-7-18(9-15)19-20-10-17(11-21-19)13-22-8-4-6-16(12-22)14-25(2,23)24/h3,5,7,9-11,16H,4,6,8,12-14H2,1-2H3
• InChIKey: JLFIDXZMXTZXDG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{[3-(methanesulfonylmethyl)piperidin-1-yl]methyl}-2-(3-methylphenyl)pyrimidine
• IUPAC传统名: 5-{[3-(methanesulfonylmethyl)piperidin-1-yl]methyl}-2-(3-methylphenyl)pyrimidine
• 别名: 2-(3-methylphenyl)-5-({3-[(methylsulfonyl)methyl]piperidin-1-yl}methyl)pyrimidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.0318578
• LogD (pH = 7.4): 2.0524027
• Log P: 2.1085258
• 摩尔折射率: 112.3495 cm^3
• 极化性: 40.278316 Å^3
• 极化表面积: 63.16 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: 0
• Log P: 1.7
• LOG S: -2.27
• 极化表面积: 63.16 Å^2
• 可自由旋转的化学键: 5