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

• ChemBase编号: 678695
• 分子式: C23H30N2O2S
• 平均质量: 398.5615
• 单一同位素质量: 398.20279921
• SMILES: C(=O)(C1CN(CCCSC)CCC1)Nc1ccc(c2cc(OC)ccc2)cc1
• Canonical SMILES: CSCCCN1CCCC(C1)C(=O)Nc1ccc(cc1)c1cccc(c1)OC
• InChI: InChI=1S/C23H30N2O2S/c1-27-22-8-3-6-19(16-22)18-9-11-21(12-10-18)24-23(26)20-7-4-13-25(17-20)14-5-15-28-2/h3,6,8-12,16,20H,4-5,7,13-15,17H2,1-2H3,(H,24,26)
• InChIKey: UPOUQYGSUMHYSV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.922843
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.96211815
• LogD (pH = 7.4): 2.2346709
• Log P: 4.3512797
• 摩尔折射率: 119.93 cm^3
• 极化性: 47.30765 Å^3
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 4.93
• LOG S: -5.31
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 6