N-ethyl-1-(3-methylbenzenesulfonyl)-N-(pyridin-4-ylmethyl)piperidin-3-amine

• ChemBase编号: 424863
• 分子式: C20H27N3O2S
• 平均质量: 373.51228
• 单一同位素质量: 373.18239812
• SMILES: S(=O)(=O)(N1CC(N(Cc2ccncc2)CC)CCC1)c1cc(ccc1)C
• Canonical SMILES: CCN(C1CCCN(C1)S(=O)(=O)c1cccc(c1)C)Cc1ccncc1
• InChI: InChI=1S/C20H27N3O2S/c1-3-22(15-18-9-11-21-12-10-18)19-7-5-13-23(16-19)26(24,25)20-8-4-6-17(2)14-20/h4,6,8-12,14,19H,3,5,7,13,15-16H2,1-2H3
• InChIKey: XGXFTQQZNFIMGN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-1-(3-methylbenzenesulfonyl)-N-(pyridin-4-ylmethyl)piperidin-3-amine
• IUPAC传统名: N-ethyl-1-(3-methylbenzenesulfonyl)-N-(pyridin-4-ylmethyl)piperidin-3-amine
• 别名: N-ethyl-1-[(3-methylphenyl)sulfonyl]-N-(4-pyridinylmethyl)-3-piperidinamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.64746124
• LogD (pH = 7.4): 2.369923
• Log P: 2.887868
• 摩尔折射率: 105.4851 cm^3
• 极化性: 41.58484 Å^3
• 极化表面积: 53.51 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: 5
• 质子供体: 0
• Log P: 3.65
• LOG S: -0.94
• 极化表面积: 53.51 Å^2
• 可自由旋转的化学键: 4