N-[2-(4-methoxyphenyl)phenyl]-1-(thian-4-yl)piperidine-3-carboxamide

• ChemBase编号: 857392
• 分子式: C24H30N2O2S
• 平均质量: 410.5722
• 单一同位素质量: 410.20279921
• SMILES: C(=O)(C1CN(C2CCSCC2)CCC1)Nc1c(c2ccc(cc2)OC)cccc1
• Canonical SMILES: COc1ccc(cc1)c1ccccc1NC(=O)C1CCCN(C1)C1CCSCC1
• InChI: InChI=1S/C24H30N2O2S/c1-28-21-10-8-18(9-11-21)22-6-2-3-7-23(22)25-24(27)19-5-4-14-26(17-19)20-12-15-29-16-13-20/h2-3,6-11,19-20H,4-5,12-17H2,1H3,(H,25,27)
• InChIKey: YAZZNXHJFRHJPY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.338402
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.7330944
• LogD (pH = 7.4): 1.6187394
• Log P: 4.195704
• 摩尔折射率: 122.5458 cm^3
• 极化性: 48.41698 Å^3
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.34
• LOG S: -5.03
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 4