N-({1-[(3-fluoro-2,4-dimethylphenyl)methyl]piperidin-3-yl}methyl)methanesulfonamide

• ChemBase编号: 564953
• 分子式: C16H25FN2O2S
• 平均质量: 328.4453032
• 单一同位素质量: 328.16207727
• SMILES: S(=O)(=O)(NCC1CN(Cc2c(c(c(cc2)C)F)C)CCC1)C
• Canonical SMILES: Cc1ccc(c(c1F)C)CN1CCCC(C1)CNS(=O)(=O)C
• InChI: InChI=1S/C16H25FN2O2S/c1-12-6-7-15(13(2)16(12)17)11-19-8-4-5-14(10-19)9-18-22(3,20)21/h6-7,14,18H,4-5,8-11H2,1-3H3
• InChIKey: PZXHURVQAXJRBO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({1-[(3-fluoro-2,4-dimethylphenyl)methyl]piperidin-3-yl}methyl)methanesulfonamide
• IUPAC传统名: N-({1-[(3-fluoro-2,4-dimethylphenyl)methyl]piperidin-3-yl}methyl)methanesulfonamide
• 别名: N-{[1-(3-fluoro-2,4-dimethylbenzyl)piperidin-3-yl]methyl}methanesulfonamide

理论计算性质

JChem

• Acid pKa: 11.304895
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.27867475
• LogD (pH = 7.4): 1.4746008
• Log P: 2.111408
• 摩尔折射率: 88.0453 cm^3
• 极化性: 34.372288 Å^3
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.28
• LOG S: -2.53
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 4