N-[(2-ethyl-4-methyl-1,3-thiazol-5-yl)methyl]-1-(furan-2-ylmethyl)piperidine-3-carboxamide

• ChemBase编号: 710924
• 分子式: C18H25N3O2S
• 平均质量: 347.475
• 单一同位素质量: 347.16674806
• SMILES: n1c(c(sc1CC)CNC(=O)C1CN(Cc2occc2)CCC1)C
• Canonical SMILES: CCc1nc(c(s1)CNC(=O)C1CCCN(C1)Cc1ccco1)C
• InChI: InChI=1S/C18H25N3O2S/c1-3-17-20-13(2)16(24-17)10-19-18(22)14-6-4-8-21(11-14)12-15-7-5-9-23-15/h5,7,9,14H,3-4,6,8,10-12H2,1-2H3,(H,19,22)
• InChIKey: NWFOCLQURDXTFT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2-ethyl-4-methyl-1,3-thiazol-5-yl)methyl]-1-(furan-2-ylmethyl)piperidine-3-carboxamide
• IUPAC传统名: N-[(2-ethyl-4-methyl-1,3-thiazol-5-yl)methyl]-1-(furan-2-ylmethyl)piperidine-3-carboxamide
• 别名: N-[(2-ethyl-4-methyl-1,3-thiazol-5-yl)methyl]-1-(2-furylmethyl)-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.985284
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.81341314
• LogD (pH = 7.4): 0.9326066
• Log P: 2.091317
• 摩尔折射率: 95.2026 cm^3
• 极化性: 36.67334 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: 1.9
• LOG S: -3.36
• 极化表面积: 58.37 Å^2
• 可自由旋转的化学键: 6