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

• ChemBase编号: 458321
• 分子式: C18H29N3O2S
• 平均质量: 351.50676
• 单一同位素质量: 351.19804818
• SMILES: S(=O)(=O)(CC1CN(Cc2cnc(nc2)C2CCCCC2)CCC1)C
• Canonical SMILES: CS(=O)(=O)CC1CCCN(C1)Cc1cnc(nc1)C1CCCCC1
• InChI: InChI=1S/C18H29N3O2S/c1-24(22,23)14-15-6-5-9-21(12-15)13-16-10-19-18(20-11-16)17-7-3-2-4-8-17/h10-11,15,17H,2-9,12-14H2,1H3
• InChIKey: SLSZQZLUGFXSEK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-cyclohexyl-5-{[3-(methanesulfonylmethyl)piperidin-1-yl]methyl}pyrimidine
• IUPAC传统名: 2-cyclohexyl-5-{[3-(methanesulfonylmethyl)piperidin-1-yl]methyl}pyrimidine
• 别名: 2-cyclohexyl-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): 0.9619831
• LogD (pH = 7.4): 1.7146711
• Log P: 1.7412941
• 摩尔折射率: 97.7238 cm^3
• 极化性: 38.48449 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: 0.94
• LOG S: -1.56
• 极化表面积: 63.16 Å^2
• 可自由旋转的化学键: 5