1-{[5-(3-hydroxyprop-1-yn-1-yl)thiophen-2-yl]methyl}-N-[4-(3-methylphenyl)phenyl]piperidine-4-carboxamide

• ChemBase编号: 391492
• 分子式: C27H28N2O2S
• 平均质量: 444.58842
• 单一同位素质量: 444.18714915
• SMILES: C(=O)(Nc1ccc(c2cc(ccc2)C)cc1)C1CCN(Cc2sc(C#CCO)cc2)CC1
• Canonical SMILES: OCC#Cc1ccc(s1)CN1CCC(CC1)C(=O)Nc1ccc(cc1)c1cccc(c1)C
• InChI: InChI=1S/C27H28N2O2S/c1-20-4-2-5-23(18-20)21-7-9-24(10-8-21)28-27(31)22-13-15-29(16-14-22)19-26-12-11-25(32-26)6-3-17-30/h2,4-5,7-12,18,22,30H,13-17,19H2,1H3,(H,28,31)
• InChIKey: OHYMVVSCFXABHF-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-[4-(3-methylphenyl)phenyl]piperidine-4-carboxamide
• IUPAC传统名: 1-{[5-(3-hydroxyprop-1-yn-1-yl)thiophen-2-yl]methyl}-N-[4-(3-methylphenyl)phenyl]piperidine-4-carboxamide
• 别名: 1-{[5-(3-hydroxy-1-propyn-1-yl)-2-thienyl]methyl}-N-(3'-methyl-4-biphenylyl)-4-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.700634
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.5278587
• LogD (pH = 7.4): 4.2909064
• Log P: 5.334517
• 摩尔折射率: 130.5591 cm^3
• 极化性: 51.234474 Å^3
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 3.85
• LOG S: -6.72
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 7