1-{[4-(3-hydroxyprop-1-yn-1-yl)thiophen-2-yl]methyl}-N-(6-phenoxypyridin-3-yl)piperidine-2-carboxamide

• ChemBase编号: 376309
• 分子式: C25H25N3O3S
• 平均质量: 447.5493
• 单一同位素质量: 447.16166268
• SMILES: N1(C(C(=O)Nc2cnc(Oc3ccccc3)cc2)CCCC1)Cc1scc(C#CCO)c1
• Canonical SMILES: OCC#Cc1csc(c1)CN1CCCCC1C(=O)Nc1ccc(nc1)Oc1ccccc1
• InChI: InChI=1S/C25H25N3O3S/c29-14-6-7-19-15-22(32-18-19)17-28-13-5-4-10-23(28)25(30)27-20-11-12-24(26-16-20)31-21-8-2-1-3-9-21/h1-3,8-9,11-12,15-16,18,23,29H,4-5,10,13-14,17H2,(H,27,30)
• InChIKey: PFCCXKZKOGCNRA-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-(6-phenoxypyridin-3-yl)piperidine-2-carboxamide
• IUPAC传统名: 1-{[4-(3-hydroxyprop-1-yn-1-yl)thiophen-2-yl]methyl}-N-(6-phenoxypyridin-3-yl)piperidine-2-carboxamide
• 别名: 1-{[4-(3-hydroxy-1-propyn-1-yl)-2-thienyl]methyl}-N-(6-phenoxy-3-pyridinyl)-2-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 12.353511
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.9277372
• LogD (pH = 7.4): 4.2547565
• Log P: 4.3856983
• 摩尔折射率: 124.585 cm^3
• 极化性: 47.926674 Å^3
• 极化表面积: 74.69 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 4.01
• LOG S: -5.36
• 极化表面积: 74.69 Å^2
• 可自由旋转的化学键: 8