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

• ChemBase编号: 662195
• 分子式: C17H28N2O3S
• 平均质量: 340.48082
• 单一同位素质量: 340.18206377
• SMILES: S(=O)(=O)(NCCC1CN(Cc2cc(c(cc2)OC)C)CCC1)C
• Canonical SMILES: COc1ccc(cc1C)CN1CCCC(C1)CCNS(=O)(=O)C
• InChI: InChI=1S/C17H28N2O3S/c1-14-11-16(6-7-17(14)22-2)13-19-10-4-5-15(12-19)8-9-18-23(3,20)21/h6-7,11,15,18H,4-5,8-10,12-13H2,1-3H3
• InChIKey: ODGOTOLUURXYBI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.85051
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.1902088
• LogD (pH = 7.4): 0.55766964
• Log P: 1.7006253
• 摩尔折射率: 93.9507 cm^3
• 极化性: 37.290516 Å^3
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.08
• LOG S: -2.45
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 6