1-(ethanesulfonyl)-N-[2-(pyridin-3-yloxy)phenyl]piperidine-3-carboxamide

• ChemBase编号: 458772
• 分子式: C19H23N3O4S
• 平均质量: 389.46862
• 单一同位素质量: 389.14092723
• SMILES: S(=O)(=O)(N1CC(C(=O)Nc2c(Oc3cnccc3)cccc2)CCC1)CC
• Canonical SMILES: CCS(=O)(=O)N1CCCC(C1)C(=O)Nc1ccccc1Oc1cccnc1
• InChI: InChI=1S/C19H23N3O4S/c1-2-27(24,25)22-12-6-7-15(14-22)19(23)21-17-9-3-4-10-18(17)26-16-8-5-11-20-13-16/h3-5,8-11,13,15H,2,6-7,12,14H2,1H3,(H,21,23)
• InChIKey: TXFKOHRHNJMCAJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(ethanesulfonyl)-N-[2-(pyridin-3-yloxy)phenyl]piperidine-3-carboxamide
• IUPAC传统名: 1-(ethanesulfonyl)-N-[2-(pyridin-3-yloxy)phenyl]piperidine-3-carboxamide
• 别名: 1-(ethylsulfonyl)-N-[2-(pyridin-3-yloxy)phenyl]piperidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 12.216192
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.3205501
• LogD (pH = 7.4): 1.366403
• Log P: 1.3670346
• 摩尔折射率: 103.3218 cm^3
• 极化性: 40.297913 Å^3
• 极化表面积: 88.6 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: 1
• Log P: 1.99
• LOG S: -3.74
• 极化表面积: 88.6 Å^2
• 可自由旋转的化学键: 5