N-({1-[(4-phenyl-1,3-thiazol-2-yl)methyl]piperidin-3-yl}methyl)thiophene-2-carboxamide

• ChemBase编号: 410524
• 分子式: C21H23N3OS2
• 平均质量: 397.55682
• 单一同位素质量: 397.12825437
• SMILES: n1c(csc1CN1CC(CNC(=O)c2sccc2)CCC1)c1ccccc1
• Canonical SMILES: O=C(c1cccs1)NCC1CCCN(C1)Cc1scc(n1)c1ccccc1
• InChI: InChI=1S/C21H23N3OS2/c25-21(19-9-5-11-26-19)22-12-16-6-4-10-24(13-16)14-20-23-18(15-27-20)17-7-2-1-3-8-17/h1-3,5,7-9,11,15-16H,4,6,10,12-14H2,(H,22,25)
• InChIKey: PHBZHJYZCRSXGJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({1-[(4-phenyl-1,3-thiazol-2-yl)methyl]piperidin-3-yl}methyl)thiophene-2-carboxamide
• IUPAC传统名: N-({1-[(4-phenyl-1,3-thiazol-2-yl)methyl]piperidin-3-yl}methyl)thiophene-2-carboxamide
• 别名: N-({1-[(4-phenyl-1,3-thiazol-2-yl)methyl]-3-piperidinyl}methyl)-2-thiophenecarboxamide

理论计算性质

JChem

• Acid pKa: 14.156063
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.8667856
• LogD (pH = 7.4): 3.5500407
• Log P: 3.9789152
• 摩尔折射率: 111.0055 cm^3
• 极化性: 43.8308 Å^3
• 极化表面积: 45.23 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.61
• LOG S: -5.45
• 极化表面积: 45.23 Å^2
• 可自由旋转的化学键: 6