1-[(2-methyl-1,3-thiazol-5-yl)methyl]-N-[4-(3-methylphenyl)phenyl]piperidine-4-carboxamide

• ChemBase编号: 377085
• 分子式: C24H27N3OS
• 平均质量: 405.55568
• 单一同位素质量: 405.1874835
• SMILES: n1c(sc(c1)CN1CCC(C(=O)Nc2ccc(c3cc(ccc3)C)cc2)CC1)C
• Canonical SMILES: Cc1cccc(c1)c1ccc(cc1)NC(=O)C1CCN(CC1)Cc1cnc(s1)C
• InChI: InChI=1S/C24H27N3OS/c1-17-4-3-5-21(14-17)19-6-8-22(9-7-19)26-24(28)20-10-12-27(13-11-20)16-23-15-25-18(2)29-23/h3-9,14-15,20H,10-13,16H2,1-2H3,(H,26,28)
• InChIKey: YGMZYWMNQYZPQC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(2-methyl-1,3-thiazol-5-yl)methyl]-N-[4-(3-methylphenyl)phenyl]piperidine-4-carboxamide
• IUPAC传统名: 1-[(2-methyl-1,3-thiazol-5-yl)methyl]-N-[4-(3-methylphenyl)phenyl]piperidine-4-carboxamide
• 别名: N-(3'-methyl-4-biphenylyl)-1-[(2-methyl-1,3-thiazol-5-yl)methyl]-4-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.993885
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.9066392
• LogD (pH = 7.4): 3.679926
• Log P: 4.496999
• 摩尔折射率: 120.8705 cm^3
• 极化性: 47.075756 Å^3
• 极化表面积: 45.23 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: 4.24
• LOG S: -5.96
• 极化表面积: 45.23 Å^2
• 可自由旋转的化学键: 5