1-{[5-(3-hydroxyprop-1-yn-1-yl)thiophen-2-yl]methyl}-N-(6-phenoxypyridin-3-yl)piperidine-2-carboxamide

• ChemBase编号: 779506
• 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)Cc1sc(C#CCO)cc1
• Canonical SMILES: OCC#Cc1ccc(s1)CN1CCCCC1C(=O)Nc1ccc(nc1)Oc1ccccc1
• InChI: InChI=1S/C25H25N3O3S/c29-16-6-9-21-12-13-22(32-21)18-28-15-5-4-10-23(28)25(30)27-19-11-14-24(26-17-19)31-20-7-2-1-3-8-20/h1-3,7-8,11-14,17,23,29H,4-5,10,15-16,18H2,(H,27,30)
• InChIKey: YTUXGWRPZHHVLF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[5-(3-hydroxyprop-1-yn-1-yl)thiophen-2-yl]methyl}-N-(6-phenoxypyridin-3-yl)piperidine-2-carboxamide
• IUPAC传统名: 1-{[5-(3-hydroxyprop-1-yn-1-yl)thiophen-2-yl]methyl}-N-(6-phenoxypyridin-3-yl)piperidine-2-carboxamide
• 别名: 1-{[5-(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: 12.351861
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.1563897
• LogD (pH = 7.4): 4.4112864
• Log P: 4.5181375
• 摩尔折射率: 124.3691 cm^3
• 极化性: 47.93682 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: -5.45
• 极化表面积: 74.69 Å^2
• 可自由旋转的化学键: 8