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

• ChemBase编号: 846808
• 分子式: C22H23N3O2S
• 平均质量: 393.50192
• 单一同位素质量: 393.15109799
• SMILES: C(=O)(C1CN(Cc2cc(O)ccc2)CCC1)Nc1ccc(c2ncsc2)cc1
• Canonical SMILES: O=C(C1CCCN(C1)Cc1cccc(c1)O)Nc1ccc(cc1)c1cscn1
• InChI: InChI=1S/C22H23N3O2S/c26-20-5-1-3-16(11-20)12-25-10-2-4-18(13-25)22(27)24-19-8-6-17(7-9-19)21-14-28-15-23-21/h1,3,5-9,11,14-15,18,26H,2,4,10,12-13H2,(H,24,27)
• InChIKey: LPTPDCXJDMERPT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.478862
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.1243386
• LogD (pH = 7.4): 2.876501
• Log P: 3.7093017
• 摩尔折射率: 113.0594 cm^3
• 极化性: 44.13306 Å^3
• 极化表面积: 65.46 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: 4
• 质子供体: 2
• Log P: 3.76
• LOG S: -4.71
• 极化表面积: 65.46 Å^2
• 可自由旋转的化学键: 5