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

• ChemBase编号: 418807
• 分子式: C22H23N3O2S
• 平均质量: 393.50192
• 单一同位素质量: 393.15109799
• SMILES: C(=O)(Nc1cnc(Oc2ccccc2)cc1)C1CCN(Cc2cscc2)CC1
• Canonical SMILES: O=C(C1CCN(CC1)Cc1cscc1)Nc1ccc(nc1)Oc1ccccc1
• InChI: InChI=1S/C22H23N3O2S/c26-22(18-8-11-25(12-9-18)15-17-10-13-28-16-17)24-19-6-7-21(23-14-19)27-20-4-2-1-3-5-20/h1-7,10,13-14,16,18H,8-9,11-12,15H2,(H,24,26)
• InChIKey: HBKLUWUETIQKSN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(6-phenoxypyridin-3-yl)-1-(thiophen-3-ylmethyl)piperidine-4-carboxamide
• IUPAC传统名: N-(6-phenoxypyridin-3-yl)-1-(thiophen-3-ylmethyl)piperidine-4-carboxamide
• 别名: N-(6-phenoxy-3-pyridinyl)-1-(3-thienylmethyl)-4-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 12.890361
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.1586524
• LogD (pH = 7.4): 2.8992298
• Log P: 4.0795693
• 摩尔折射率: 112.7631 cm^3
• 极化性: 42.88609 Å^3
• 极化表面积: 54.46 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 4.08
• LOG S: -4.84
• 极化表面积: 54.46 Å^2
• 可自由旋转的化学键: 6