N-[4-(pyridin-3-yloxy)phenyl]-1-(1,3-thiazol-2-ylmethyl)piperidine-4-carboxamide

• ChemBase编号: 700743
• 分子式: C21H22N4O2S
• 平均质量: 394.48998
• 单一同位素质量: 394.14634696
• SMILES: C(=O)(Nc1ccc(Oc2cnccc2)cc1)C1CCN(Cc2nccs2)CC1
• Canonical SMILES: O=C(C1CCN(CC1)Cc1nccs1)Nc1ccc(cc1)Oc1cccnc1
• InChI: InChI=1S/C21H22N4O2S/c26-21(16-7-11-25(12-8-16)15-20-23-10-13-28-20)24-17-3-5-18(6-4-17)27-19-2-1-9-22-14-19/h1-6,9-10,13-14,16H,7-8,11-12,15H2,(H,24,26)
• InChIKey: XVCIOMYGHCUZIR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[4-(pyridin-3-yloxy)phenyl]-1-(1,3-thiazol-2-ylmethyl)piperidine-4-carboxamide
• IUPAC传统名: N-[4-(pyridin-3-yloxy)phenyl]-1-(1,3-thiazol-2-ylmethyl)piperidine-4-carboxamide
• 别名: N-[4-(3-pyridinyloxy)phenyl]-1-(1,3-thiazol-2-ylmethyl)-4-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.431654
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.707913
• LogD (pH = 7.4): 2.2316554
• Log P: 2.436629
• 摩尔折射率: 109.8792 cm^3
• 极化性: 42.014565 Å^3
• 极化表面积: 67.35 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: 5
• 质子供体: 1
• Log P: 1.95
• LOG S: -3.56
• 极化表面积: 67.35 Å^2
• 可自由旋转的化学键: 6