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

• ChemBase编号: 583931
• 分子式: C23H25N3OS
• 平均质量: 391.5291
• 单一同位素质量: 391.17183344
• SMILES: C(=O)(C1CN(Cc2cc(ccc2)C)CCC1)Nc1ccc(c2ncsc2)cc1
• Canonical SMILES: O=C(C1CCCN(C1)Cc1cccc(c1)C)Nc1ccc(cc1)c1cscn1
• InChI: InChI=1S/C23H25N3OS/c1-17-4-2-5-18(12-17)13-26-11-3-6-20(14-26)23(27)25-21-9-7-19(8-10-21)22-15-28-16-24-22/h2,4-5,7-10,12,15-16,20H,3,6,11,13-14H2,1H3,(H,25,27)
• InChIKey: XPPNRGQFMOVHDO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.64733
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.5085678
• LogD (pH = 7.4): 3.0187056
• Log P: 4.7832522
• 摩尔折射率: 116.1197 cm^3
• 极化性: 45.316986 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: 4.93
• LOG S: -5.5
• 极化表面积: 45.23 Å^2
• 可自由旋转的化学键: 5