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

• ChemBase编号: 343809
• 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)Nc1ccc(c2cc(OC)ccc2)cc1
• Canonical SMILES: COc1cccc(c1)c1ccc(cc1)NC(=O)C1CCCN(C1)C1CCSCC1
• InChI: InChI=1S/C24H30N2O2S/c1-28-23-6-2-4-19(16-23)18-7-9-21(10-8-18)25-24(27)20-5-3-13-26(17-20)22-11-14-29-15-12-22/h2,4,6-10,16,20,22H,3,5,11-15,17H2,1H3,(H,25,27)
• InChIKey: ZXBVGSCFBUVOJF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.922878
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.74355406
• LogD (pH = 7.4): 1.7158698
• Log P: 4.195704
• 摩尔折射率: 122.5458 cm^3
• 极化性: 48.416283 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: 4.37
• LOG S: -5.42
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 4