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

• ChemBase编号: 662348
• 分子式: C17H28N2O3S
• 平均质量: 340.48082
• 单一同位素质量: 340.18206377
• SMILES: S(=O)(=O)(NCC1CN(Cc2c(c(c(cc2)OC)C)C)CCC1)C
• Canonical SMILES: COc1ccc(c(c1C)C)CN1CCCC(C1)CNS(=O)(=O)C
• InChI: InChI=1S/C17H28N2O3S/c1-13-14(2)17(22-3)8-7-16(13)12-19-9-5-6-15(11-19)10-18-23(4,20)21/h7-8,15,18H,5-6,9-12H2,1-4H3
• InChIKey: MGFUGZXJACSDFG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 摩尔折射率: 94.2921 cm^3
• 极化性: 37.214237 Å^3
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 11.305669
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.9194969
• LogD (pH = 7.4): 0.85128605
• Log P: 1.8110348

Provided by Chembridge

• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 4
• 质子供体: 1
• Log P: 2.14
• LOG S: -2.5