1-(furan-2-ylmethyl)-N-methyl-N-(1,3-thiazol-2-ylmethyl)piperidine-3-carboxamide

• ChemBase编号: 331750
• 分子式: C16H21N3O2S
• 平均质量: 319.42184
• 单一同位素质量: 319.13544793
• SMILES: C(=O)(C1CN(Cc2occc2)CCC1)N(Cc1nccs1)C
• Canonical SMILES: O=C(N(Cc1nccs1)C)C1CCCN(C1)Cc1ccco1
• InChI: InChI=1S/C16H21N3O2S/c1-18(12-15-17-6-9-22-15)16(20)13-4-2-7-19(10-13)11-14-5-3-8-21-14/h3,5-6,8-9,13H,2,4,7,10-12H2,1H3
• InChIKey: FYSBKRHZNBZMBG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.5926832
• LogD (pH = 7.4): 0.15478925
• Log P: 1.3007492
• 摩尔折射率: 85.9831 cm^3
• 极化性: 33.164383 Å^3
• 极化表面积: 49.58 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.57
• LOG S: -2.87
• 极化表面积: 49.58 Å^2
• 可自由旋转的化学键: 5