1-[(5-chlorothiophen-2-yl)methyl]-N-[4-(2-methyl-1H-imidazol-1-yl)phenyl]piperidine-3-carboxamide

• ChemBase编号: 706632
• 分子式: C21H23ClN4OS
• 平均质量: 414.95152
• 单一同位素质量: 414.12811006
• SMILES: n1(c(ncc1)C)c1ccc(NC(=O)C2CN(Cc3sc(cc3)Cl)CCC2)cc1
• Canonical SMILES: O=C(C1CCCN(C1)Cc1ccc(s1)Cl)Nc1ccc(cc1)n1ccnc1C
• InChI: InChI=1S/C21H23ClN4OS/c1-15-23-10-12-26(15)18-6-4-17(5-7-18)24-21(27)16-3-2-11-25(13-16)14-19-8-9-20(22)28-19/h4-10,12,16H,2-3,11,13-14H2,1H3,(H,24,27)
• InChIKey: NTEVQWHEWJHGLO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(5-chlorothiophen-2-yl)methyl]-N-[4-(2-methyl-1H-imidazol-1-yl)phenyl]piperidine-3-carboxamide
• IUPAC传统名: 1-[(5-chlorothiophen-2-yl)methyl]-N-[4-(2-methylimidazol-1-yl)phenyl]piperidine-3-carboxamide
• 别名: 1-[(5-chloro-2-thienyl)methyl]-N-[4-(2-methyl-1H-imidazol-1-yl)phenyl]-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.355863
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.7353146
• LogD (pH = 7.4): 3.3132179
• Log P: 4.147114
• 摩尔折射率: 124.3496 cm^3
• 极化性: 44.227547 Å^3
• 极化表面积: 50.16 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: 1
• Log P: 4.72
• LOG S: -5.75
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 5