4-phenyl-N-{[1-(1,3-thiazole-5-carbonyl)piperidin-3-yl]methyl}benzamide

• ChemBase编号: 418691
• 分子式: C23H23N3O2S
• 平均质量: 405.51262
• 单一同位素质量: 405.15109799
• SMILES: C(=O)(c1scnc1)N1CC(CNC(=O)c2ccc(cc2)c2ccccc2)CCC1
• Canonical SMILES: O=C(c1ccc(cc1)c1ccccc1)NCC1CCCN(C1)C(=O)c1cncs1
• InChI: InChI=1S/C23H23N3O2S/c27-22(20-10-8-19(9-11-20)18-6-2-1-3-7-18)25-13-17-5-4-12-26(15-17)23(28)21-14-24-16-29-21/h1-3,6-11,14,16-17H,4-5,12-13,15H2,(H,25,27)
• InChIKey: STSLNNZCJVWTIR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-phenyl-N-{[1-(1,3-thiazole-5-carbonyl)piperidin-3-yl]methyl}benzamide
• IUPAC传统名: 4-phenyl-N-{[1-(1,3-thiazole-5-carbonyl)piperidin-3-yl]methyl}benzamide
• 别名: N-{[1-(1,3-thiazol-5-ylcarbonyl)-3-piperidinyl]methyl}-4-biphenylcarboxamide

理论计算性质

JChem

• Acid pKa: 14.915753
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.0960474
• LogD (pH = 7.4): 3.096052
• Log P: 3.0960522
• 摩尔折射率: 115.2738 cm^3
• 极化性: 44.641808 Å^3
• 极化表面积: 62.3 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: 2.57
• LOG S: -5.25
• 极化表面积: 62.3 Å^2
• 可自由旋转的化学键: 5