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

• ChemBase编号: 319960
• 分子式: C16H21N3O2S
• 平均质量: 319.42184
• 单一同位素质量: 319.13544793
• SMILES: C1(C(=O)NCCc2nccs2)CN(Cc2occc2)CCC1
• Canonical SMILES: O=C(C1CCCN(C1)Cc1ccco1)NCCc1nccs1
• InChI: InChI=1S/C16H21N3O2S/c20-16(18-6-5-15-17-7-10-22-15)13-3-1-8-19(11-13)12-14-4-2-9-21-14/h2,4,7,9-10,13H,1,3,5-6,8,11-12H2,(H,18,20)
• InChIKey: CXWWVZMNCRBPAR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.880095
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.6313299
• LogD (pH = 7.4): 0.102905914
• Log P: 1.3140858
• 摩尔折射率: 85.7858 cm^3
• 极化性: 33.16422 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: 1.43
• LOG S: -2.75
• 极化表面积: 58.37 Å^2
• 可自由旋转的化学键: 6