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

• ChemBase编号: 780797
• 分子式: C27H28N2O2S
• 平均质量: 444.58842
• 单一同位素质量: 444.18714915
• SMILES: C(=O)(C1CN(Cc2sc(C#CCO)cc2)CCC1)Nc1cc(c2cc(ccc2)C)ccc1
• Canonical SMILES: OCC#Cc1ccc(s1)CN1CCCC(C1)C(=O)Nc1cccc(c1)c1cccc(c1)C
• InChI: InChI=1S/C27H28N2O2S/c1-20-6-2-7-21(16-20)22-8-3-10-24(17-22)28-27(31)23-9-4-14-29(18-23)19-26-13-12-25(32-26)11-5-15-30/h2-3,6-8,10,12-13,16-17,23,30H,4,9,14-15,18-19H2,1H3,(H,28,31)
• InChIKey: UAUKZZTZNZNNSW-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-[3-(3-methylphenyl)phenyl]piperidine-3-carboxamide
• IUPAC传统名: 1-{[5-(3-hydroxyprop-1-yn-1-yl)thiophen-2-yl]methyl}-N-[3-(3-methylphenyl)phenyl]piperidine-3-carboxamide
• 别名: 1-{[5-(3-hydroxy-1-propyn-1-yl)-2-thienyl]methyl}-N-(3'-methyl-3-biphenylyl)-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.612452
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.5380092
• LogD (pH = 7.4): 4.2696548
• Log P: 5.490424
• 摩尔折射率: 130.4051 cm^3
• 极化性: 51.2356 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: 4.66
• LOG S: -6.67
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 7