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

• ChemBase编号: 425864
• 分子式: C18H25N3O2S
• 平均质量: 347.475
• 单一同位素质量: 347.16674806
• SMILES: n1c(scc1C)CCCNC(=O)C1CCN(Cc2occc2)CC1
• Canonical SMILES: O=C(C1CCN(CC1)Cc1ccco1)NCCCc1scc(n1)C
• InChI: InChI=1S/C18H25N3O2S/c1-14-13-24-17(20-14)5-2-8-19-18(22)15-6-9-21(10-7-15)12-16-4-3-11-23-16/h3-4,11,13,15H,2,5-10,12H2,1H3,(H,19,22)
• InChIKey: IPGVDROQGGQXCI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.166549
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.1534787
• LogD (pH = 7.4): 0.6176823
• Log P: 1.5782098
• 摩尔折射率: 95.2863 cm^3
• 极化性: 36.753822 Å^3
• 极化表面积: 58.37 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.01
• LOG S: -3.45
• 极化表面积: 58.37 Å^2
• 可自由旋转的化学键: 7