1-(furan-2-ylmethyl)-N-{[2-(3-methylphenyl)-1,3-thiazol-4-yl]methyl}piperidine-3-carboxamide

• ChemBase编号: 862416
• 分子式: C22H25N3O2S
• 平均质量: 395.5178
• 单一同位素质量: 395.16674806
• SMILES: n1c(scc1CNC(=O)C1CN(Cc2occc2)CCC1)c1cc(ccc1)C
• Canonical SMILES: O=C(C1CCCN(C1)Cc1ccco1)NCc1csc(n1)c1cccc(c1)C
• InChI: InChI=1S/C22H25N3O2S/c1-16-5-2-6-17(11-16)22-24-19(15-28-22)12-23-21(26)18-7-3-9-25(13-18)14-20-8-4-10-27-20/h2,4-6,8,10-11,15,18H,3,7,9,12-14H2,1H3,(H,23,26)
• InChIKey: CMBWJHRRRGFVFK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(furan-2-ylmethyl)-N-{[2-(3-methylphenyl)-1,3-thiazol-4-yl]methyl}piperidine-3-carboxamide
• IUPAC传统名: 1-(furan-2-ylmethyl)-N-{[2-(3-methylphenyl)-1,3-thiazol-4-yl]methyl}piperidine-3-carboxamide
• 别名: 1-(2-furylmethyl)-N-{[2-(3-methylphenyl)-1,3-thiazol-4-yl]methyl}-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.9423485
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.73271674
• LogD (pH = 7.4): 2.4807003
• Log P: 3.6235702
• 摩尔折射率: 121.38 cm^3
• 极化性: 43.332623 Å^3
• 极化表面积: 58.37 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: 4
• 质子供体: 1
• Log P: 3.51
• LOG S: -5.08
• 极化表面积: 58.37 Å^2
• 可自由旋转的化学键: 6