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

• ChemBase编号: 636499
• 分子式: C18H28N2O2S
• 平均质量: 336.49212
• 单一同位素质量: 336.18714915
• SMILES: S(=O)(=O)(C1CC1)NCC1CN(Cc2cc(c(cc2)C)C)CCC1
• Canonical SMILES: Cc1ccc(cc1C)CN1CCCC(C1)CNS(=O)(=O)C1CC1
• InChI: InChI=1S/C18H28N2O2S/c1-14-5-6-16(10-15(14)2)12-20-9-3-4-17(13-20)11-19-23(21,22)18-7-8-18/h5-6,10,17-19H,3-4,7-9,11-13H2,1-2H3
• InChIKey: ZHJODLVJUJJZOG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.241867
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.025736976
• LogD (pH = 7.4): 1.7421579
• Log P: 2.7386491
• 摩尔折射率: 95.2877 cm^3
• 极化性: 37.645973 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: 2.59
• LOG S: -2.86
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 5