N-[4-(3-methylphenyl)phenyl]-1-(thian-4-yl)piperidine-4-carboxamide

• ChemBase编号: 342458
• 分子式: C24H30N2OS
• 平均质量: 394.5728
• 单一同位素质量: 394.20788459
• SMILES: C(=O)(Nc1ccc(c2cc(ccc2)C)cc1)C1CCN(CC1)C1CCSCC1
• Canonical SMILES: O=C(C1CCN(CC1)C1CCSCC1)Nc1ccc(cc1)c1cccc(c1)C
• InChI: InChI=1S/C24H30N2OS/c1-18-3-2-4-21(17-18)19-5-7-22(8-6-19)25-24(27)20-9-13-26(14-10-20)23-11-15-28-16-12-23/h2-8,17,20,23H,9-16H2,1H3,(H,25,27)
• InChIKey: NGPAMBNPQFWGMS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[4-(3-methylphenyl)phenyl]-1-(thian-4-yl)piperidine-4-carboxamide
• IUPAC传统名: N-[4-(3-methylphenyl)phenyl]-1-(thian-4-yl)piperidine-4-carboxamide
• 别名: N-(3'-methyl-4-biphenylyl)-1-(tetrahydro-2H-thiopyran-4-yl)-4-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.993911
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.2804707
• LogD (pH = 7.4): 2.3867645
• Log P: 4.710889
• 摩尔折射率: 121.2778 cm^3
• 极化性: 47.69811 Å^3
• 极化表面积: 32.34 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 4.03
• LOG S: -6.2
• 极化表面积: 32.34 Å^2
• 可自由旋转的化学键: 4