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

• ChemBase编号: 834754
• 分子式: C21H22N4O2S
• 平均质量: 394.48998
• 单一同位素质量: 394.14634696
• SMILES: N1(C(C(=O)Nc2ccc(Oc3cnccc3)cc2)CCCC1)Cc1ncsc1
• Canonical SMILES: O=C(C1CCCCN1Cc1cscn1)Nc1ccc(cc1)Oc1cccnc1
• InChI: InChI=1S/C21H22N4O2S/c26-21(20-5-1-2-11-25(20)13-17-14-28-15-23-17)24-16-6-8-18(9-7-16)27-19-4-3-10-22-12-19/h3-4,6-10,12,14-15,20H,1-2,5,11,13H2,(H,24,26)
• InChIKey: JWJWHRLLYWYNMG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.690784
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.4713712
• LogD (pH = 7.4): 2.9034958
• Log P: 2.9121296
• 摩尔折射率: 109.62 cm^3
• 极化性: 42.011837 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: 1.86
• LOG S: -3.66
• 极化表面积: 67.35 Å^2
• 可自由旋转的化学键: 6