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

• ChemBase编号: 696597
• 分子式: C17H28N2O2S
• 平均质量: 324.48142
• 单一同位素质量: 324.18714915
• SMILES: S(=O)(=O)(NCCC1CN(Cc2cc(c(cc2)C)C)CCC1)C
• Canonical SMILES: Cc1ccc(cc1C)CN1CCCC(C1)CCNS(=O)(=O)C
• InChI: InChI=1S/C17H28N2O2S/c1-14-6-7-17(11-15(14)2)13-19-10-4-5-16(12-19)8-9-18-22(3,20)21/h6-7,11,16,18H,4-5,8-10,12-13H2,1-3H3
• InChIKey: VHBYYLIZZQCNCP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.850757
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.74147433
• LogD (pH = 7.4): 0.9187046
• Log P: 2.371718
• 摩尔折射率: 92.5287 cm^3
• 极化性: 36.5331 Å^3
• 极化表面积: 49.41 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: 3
• 质子供体: 1
• Log P: 2.63
• LOG S: -2.8
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 5