N-[3-(3-chlorophenyl)phenyl]-1-(5-methylthiophene-2-carbonyl)piperidine-4-carboxamide

• ChemBase编号: 722699
• 分子式: C24H23ClN2O2S
• 平均质量: 438.96962
• 单一同位素质量: 438.11687667
• SMILES: c1(C(=O)N2CCC(C(=O)Nc3cc(c4cc(Cl)ccc4)ccc3)CC2)sc(cc1)C
• Canonical SMILES: Clc1cccc(c1)c1cccc(c1)NC(=O)C1CCN(CC1)C(=O)c1ccc(s1)C
• InChI: InChI=1S/C24H23ClN2O2S/c1-16-8-9-22(30-16)24(29)27-12-10-17(11-13-27)23(28)26-21-7-3-5-19(15-21)18-4-2-6-20(25)14-18/h2-9,14-15,17H,10-13H2,1H3,(H,26,28)
• InChIKey: UMWBXOQQBMSNOO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-(3-chlorophenyl)phenyl]-1-(5-methylthiophene-2-carbonyl)piperidine-4-carboxamide
• IUPAC传统名: N-[3-(3-chlorophenyl)phenyl]-1-(5-methylthiophene-2-carbonyl)piperidine-4-carboxamide
• 别名: N-(3'-chloro-3-biphenylyl)-1-[(5-methyl-2-thienyl)carbonyl]-4-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.886373
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 5.588663
• LogD (pH = 7.4): 5.588663
• Log P: 5.588663
• 摩尔折射率: 123.4762 cm^3
• 极化性: 47.503323 Å^3
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 4.57
• LOG S: -7.81
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 4