N-[4-(3-methoxyphenyl)phenyl]-1-[3-(methylsulfanyl)propanoyl]piperidine-3-carboxamide

• ChemBase编号: 634407
• 分子式: C23H28N2O3S
• 平均质量: 412.54502
• 单一同位素质量: 412.18206377
• SMILES: N1(C(=O)CCSC)CC(C(=O)Nc2ccc(c3cc(OC)ccc3)cc2)CCC1
• Canonical SMILES: CSCCC(=O)N1CCCC(C1)C(=O)Nc1ccc(cc1)c1cccc(c1)OC
• InChI: InChI=1S/C23H28N2O3S/c1-28-21-7-3-5-18(15-21)17-8-10-20(11-9-17)24-23(27)19-6-4-13-25(16-19)22(26)12-14-29-2/h3,5,7-11,15,19H,4,6,12-14,16H2,1-2H3,(H,24,27)
• InChIKey: YRZBUFZXKKLAHC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[4-(3-methoxyphenyl)phenyl]-1-[3-(methylsulfanyl)propanoyl]piperidine-3-carboxamide
• IUPAC传统名: N-[4-(3-methoxyphenyl)phenyl]-1-[3-(methylsulfanyl)propanoyl]piperidine-3-carboxamide
• 别名: N-(3'-methoxy-4-biphenylyl)-1-[3-(methylthio)propanoyl]-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.922121
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.628081
• LogD (pH = 7.4): 3.628081
• Log P: 3.628081
• 摩尔折射率: 119.4451 cm^3
• 极化性: 46.94977 Å^3
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 4.12
• LOG S: -5.52
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 5