N-[4-(pyridin-3-yloxy)phenyl]-1-(thian-4-yl)piperidine-4-carboxamide

• ChemBase编号: 483506
• 分子式: C22H27N3O2S
• 平均质量: 397.53368
• 单一同位素质量: 397.18239812
• SMILES: C(=O)(Nc1ccc(Oc2cnccc2)cc1)C1CCN(CC1)C1CCSCC1
• Canonical SMILES: O=C(C1CCN(CC1)C1CCSCC1)Nc1ccc(cc1)Oc1cccnc1
• InChI: InChI=1S/C22H27N3O2S/c26-22(17-7-12-25(13-8-17)19-9-14-28-15-10-19)24-18-3-5-20(6-4-18)27-21-2-1-11-23-16-21/h1-6,11,16-17,19H,7-10,12-15H2,(H,24,26)
• InChIKey: SBCQGWNWHLTBGB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[4-(pyridin-3-yloxy)phenyl]-1-(thian-4-yl)piperidine-4-carboxamide
• IUPAC传统名: N-[4-(pyridin-3-yloxy)phenyl]-1-(thian-4-yl)piperidine-4-carboxamide
• 别名: N-[4-(3-pyridinyloxy)phenyl]-1-(tetrahydro-2H-thiopyran-4-yl)-4-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.4316635
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.6460111
• LogD (pH = 7.4): 0.5007757
• Log P: 2.832857
• 摩尔折射率: 115.1843 cm^3
• 极化性: 44.341824 Å^3
• 极化表面积: 54.46 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: 4
• 质子供体: 1
• Log P: 2.24
• LOG S: -4.6
• 极化表面积: 54.46 Å^2
• 可自由旋转的化学键: 5