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

• ChemBase编号: 687322
• 分子式: C18H25N3O2S
• 平均质量: 347.475
• 单一同位素质量: 347.16674806
• SMILES: n1c(sc(c1C)C)CCNC(=O)C1CN(Cc2occc2)CCC1
• Canonical SMILES: O=C(C1CCCN(C1)Cc1ccco1)NCCc1sc(c(n1)C)C
• InChI: InChI=1S/C18H25N3O2S/c1-13-14(2)24-17(20-13)7-8-19-18(22)15-5-3-9-21(11-15)12-16-6-4-10-23-16/h4,6,10,15H,3,5,7-9,11-12H2,1-2H3,(H,19,22)
• InChIKey: KYFBTEUDTYVLKK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.197117
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.8548841
• LogD (pH = 7.4): 0.880127
• Log P: 2.091317
• 摩尔折射率: 95.4336 cm^3
• 极化性: 36.675205 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: 2.35
• LOG S: -3.74
• 极化表面积: 58.37 Å^2
• 可自由旋转的化学键: 6