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

• ChemBase编号: 591636
• 分子式: C24H25N3O2S
• 平均质量: 419.5392
• 单一同位素质量: 419.16674806
• SMILES: c1(C(=O)N2CC(CNC(=O)c3ccc(cc3)c3ccccc3)CCC2)c(ncs1)C
• Canonical SMILES: O=C(c1ccc(cc1)c1ccccc1)NCC1CCCN(C1)C(=O)c1scnc1C
• InChI: InChI=1S/C24H25N3O2S/c1-17-22(30-16-26-17)24(29)27-13-5-6-18(15-27)14-25-23(28)21-11-9-20(10-12-21)19-7-3-2-4-8-19/h2-4,7-12,16,18H,5-6,13-15H2,1H3,(H,25,28)
• InChIKey: OLWHABGQFFHJBF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[1-(4-methyl-1,3-thiazole-5-carbonyl)piperidin-3-yl]methyl}-4-phenylbenzamide
• IUPAC传统名: N-{[1-(4-methyl-1,3-thiazole-5-carbonyl)piperidin-3-yl]methyl}-4-phenylbenzamide
• 别名: N-({1-[(4-methyl-1,3-thiazol-5-yl)carbonyl]-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): 3.227408
• LogD (pH = 7.4): 3.227422
• Log P: 3.2274222
• 摩尔折射率: 119.8653 cm^3
• 极化性: 46.399605 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: 3.07
• LOG S: -5.75
• 极化表面积: 62.3 Å^2
• 可自由旋转的化学键: 5