1-{[4-(3-hydroxyprop-1-yn-1-yl)thiophen-2-yl]methyl}-N-[3-(1,3-thiazol-4-yl)phenyl]piperidine-4-carboxamide

• ChemBase编号: 451994
• 分子式: C23H23N3O2S2
• 平均质量: 437.57762
• 单一同位素质量: 437.12316899
• SMILES: C(=O)(Nc1cc(c2ncsc2)ccc1)C1CCN(Cc2scc(C#CCO)c2)CC1
• Canonical SMILES: OCC#Cc1csc(c1)CN1CCC(CC1)C(=O)Nc1cccc(c1)c1cscn1
• InChI: InChI=1S/C23H23N3O2S2/c27-10-2-3-17-11-21(30-14-17)13-26-8-6-18(7-9-26)23(28)25-20-5-1-4-19(12-20)22-15-29-16-24-22/h1,4-5,11-12,14-16,18,27H,6-10,13H2,(H,25,28)
• InChIKey: CKCGCRFKRZILFV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[4-(3-hydroxyprop-1-yn-1-yl)thiophen-2-yl]methyl}-N-[3-(1,3-thiazol-4-yl)phenyl]piperidine-4-carboxamide
• IUPAC传统名: 1-{[4-(3-hydroxyprop-1-yn-1-yl)thiophen-2-yl]methyl}-N-[3-(1,3-thiazol-4-yl)phenyl]piperidine-4-carboxamide
• 别名: 1-{[4-(3-hydroxy-1-propyn-1-yl)-2-thienyl]methyl}-N-[3-(1,3-thiazol-4-yl)phenyl]-4-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.614683
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.85111505
• LogD (pH = 7.4): 2.6009955
• Log P: 3.7332993
• 摩尔折射率: 120.5702 cm^3
• 极化性: 47.209576 Å^3
• 极化表面积: 65.46 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.08
• LOG S: -5.63
• 极化表面积: 65.46 Å^2
• 可自由旋转的化学键: 7