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

• ChemBase编号: 714479
• 分子式: C20H25N3O4S
• 平均质量: 403.4952
• 单一同位素质量: 403.1565773
• SMILES: S(=O)(=O)(N1CC(C(=O)Nc2c(Oc3cnccc3)cccc2)CCC1)C(C)C
• Canonical SMILES: O=C(C1CCCN(C1)S(=O)(=O)C(C)C)Nc1ccccc1Oc1cccnc1
• InChI: InChI=1S/C20H25N3O4S/c1-15(2)28(25,26)23-12-6-7-16(14-23)20(24)22-18-9-3-4-10-19(18)27-17-8-5-11-21-13-17/h3-5,8-11,13,15-16H,6-7,12,14H2,1-2H3,(H,22,24)
• InChIKey: JHHNZXFJWYFFBU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(propane-2-sulfonyl)-N-[2-(pyridin-3-yloxy)phenyl]piperidine-3-carboxamide
• IUPAC传统名: 1-(propane-2-sulfonyl)-N-[2-(pyridin-3-yloxy)phenyl]piperidine-3-carboxamide
• 别名: 1-(isopropylsulfonyl)-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): 1.8893143
• LogD (pH = 7.4): 1.9351672
• Log P: 1.9357988
• 摩尔折射率: 107.8644 cm^3
• 极化性: 42.13371 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: 2.34
• LOG S: -4.14
• 极化表面积: 88.6 Å^2
• 可自由旋转的化学键: 5