N-(6-phenoxypyridin-3-yl)-1-(thian-4-yl)piperidine-4-carboxamide

• ChemBase编号: 545428
• 分子式: C22H27N3O2S
• 平均质量: 397.53368
• 单一同位素质量: 397.18239812
• SMILES: C(=O)(Nc1cnc(Oc2ccccc2)cc1)C1CCN(CC1)C1CCSCC1
• Canonical SMILES: O=C(C1CCN(CC1)C1CCSCC1)Nc1ccc(nc1)Oc1ccccc1
• InChI: InChI=1S/C22H27N3O2S/c26-22(17-8-12-25(13-9-17)19-10-14-28-15-11-19)24-18-6-7-21(23-16-18)27-20-4-2-1-3-5-20/h1-7,16-17,19H,8-15H2,(H,24,26)
• InChIKey: KLZAYBZNVXNSHK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(6-phenoxypyridin-3-yl)-1-(thian-4-yl)piperidine-4-carboxamide
• IUPAC传统名: N-(6-phenoxypyridin-3-yl)-1-(thian-4-yl)piperidine-4-carboxamide
• 别名: N-(6-phenoxy-3-pyridinyl)-1-(tetrahydro-2H-thiopyran-4-yl)-4-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 12.89065
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 5.7053874E-4
• LogD (pH = 7.4): 1.1254355
• Log P: 3.4273145
• 摩尔折射率: 115.4978 cm^3
• 极化性: 44.346348 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: 3.07
• LOG S: -5.02
• 极化表面积: 54.46 Å^2
• 可自由旋转的化学键: 5