1-(furan-2-ylmethyl)-N-{2-[(1-methyl-1H-imidazol-2-yl)sulfanyl]ethyl}piperidine-4-carboxamide

• ChemBase编号: 642572
• 分子式: C17H24N4O2S
• 平均质量: 348.46306
• 单一同位素质量: 348.16199703
• SMILES: c1(n(ccn1)C)SCCNC(=O)C1CCN(Cc2occc2)CC1
• Canonical SMILES: O=C(C1CCN(CC1)Cc1ccco1)NCCSc1nccn1C
• InChI: InChI=1S/C17H24N4O2S/c1-20-10-6-19-17(20)24-12-7-18-16(22)14-4-8-21(9-5-14)13-15-3-2-11-23-15/h2-3,6,10-11,14H,4-5,7-9,12-13H2,1H3,(H,18,22)
• InChIKey: WBIHXPNQZQSPAA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(furan-2-ylmethyl)-N-{2-[(1-methyl-1H-imidazol-2-yl)sulfanyl]ethyl}piperidine-4-carboxamide
• IUPAC传统名: 1-(furan-2-ylmethyl)-N-{2-[(1-methylimidazol-2-yl)sulfanyl]ethyl}piperidine-4-carboxamide
• 别名: 1-(2-furylmethyl)-N-{2-[(1-methyl-1H-imidazol-2-yl)thio]ethyl}-4-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.166294
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.4845798
• LogD (pH = 7.4): 0.46103188
• Log P: 1.4244419
• 摩尔折射率: 96.4683 cm^3
• 极化性: 37.01798 Å^3
• 极化表面积: 63.3 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: 1.3
• LOG S: -2.85
• 极化表面积: 63.3 Å^2
• 可自由旋转的化学键: 7