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

• ChemBase编号: 419445
• 分子式: C17H24N4O2S
• 平均质量: 348.46306
• 单一同位素质量: 348.16199703
• SMILES: c1(nc(cs1)CNC(=O)C1CN(Cc2occc2)CCC1)N(C)C
• Canonical SMILES: O=C(C1CCCN(C1)Cc1ccco1)NCc1csc(n1)N(C)C
• InChI: InChI=1S/C17H24N4O2S/c1-20(2)17-19-14(12-24-17)9-18-16(22)13-5-3-7-21(10-13)11-15-6-4-8-23-15/h4,6,8,12-13H,3,5,7,9-11H2,1-2H3,(H,18,22)
• InChIKey: NUCJVTMYJLWHLJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.735215
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.0172374
• LogD (pH = 7.4): 0.7300902
• Log P: 1.8776724
• 摩尔折射率: 95.1391 cm^3
• 极化性: 36.14247 Å^3
• 极化表面积: 61.61 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: 0.35
• LOG S: -3.35
• 极化表面积: 61.61 Å^2
• 可自由旋转的化学键: 6