1-(2-chloro-4-fluorobenzenesulfonyl)-N-ethyl-N-(pyridin-4-ylmethyl)piperidin-3-amine

• ChemBase编号: 817904
• 分子式: C19H23ClFN3O2S
• 平均质量: 411.9212232
• 单一同位素质量: 411.11835389
• SMILES: S(=O)(=O)(c1c(cc(cc1)F)Cl)N1CC(N(Cc2ccncc2)CC)CCC1
• Canonical SMILES: CCN(C1CCCN(C1)S(=O)(=O)c1ccc(cc1Cl)F)Cc1ccncc1
• InChI: InChI=1S/C19H23ClFN3O2S/c1-2-23(13-15-7-9-22-10-8-15)17-4-3-11-24(14-17)27(25,26)19-6-5-16(21)12-18(19)20/h5-10,12,17H,2-4,11,13-14H2,1H3
• InChIKey: ZCUMKJZEGNTIHV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-chloro-4-fluorobenzenesulfonyl)-N-ethyl-N-(pyridin-4-ylmethyl)piperidin-3-amine
• IUPAC传统名: 1-(2-chloro-4-fluorobenzenesulfonyl)-N-ethyl-N-(pyridin-4-ylmethyl)piperidin-3-amine
• 别名: 1-[(2-chloro-4-fluorophenyl)sulfonyl]-N-ethyl-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): 0.8807867
• LogD (pH = 7.4): 2.6032484
• Log P: 3.121193
• 摩尔折射率: 105.4651 cm^3
• 极化性: 41.42638 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: 3.71
• LOG S: -0.87
• 极化表面积: 53.51 Å^2
• 可自由旋转的化学键: 4