1-(furan-2-ylmethyl)-N-{2-[(3-methyl-1H-1,2,4-triazol-5-yl)sulfanyl]ethyl}piperidine-4-carboxamide

• ChemBase编号: 708417
• 分子式: C16H23N5O2S
• 平均质量: 349.45112
• 单一同位素质量: 349.157246
• SMILES: n1c([nH]nc1C)SCCNC(=O)C1CCN(Cc2occc2)CC1
• Canonical SMILES: O=C(C1CCN(CC1)Cc1ccco1)NCCSc1[nH]nc(n1)C
• InChI: InChI=1S/C16H23N5O2S/c1-12-18-16(20-19-12)24-10-6-17-15(22)13-4-7-21(8-5-13)11-14-3-2-9-23-14/h2-3,9,13H,4-8,10-11H2,1H3,(H,17,22)(H,18,19,20)
• InChIKey: TUTWOOLGGUOHAP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(furan-2-ylmethyl)-N-{2-[(3-methyl-1H-1,2,4-triazol-5-yl)sulfanyl]ethyl}piperidine-4-carboxamide
• IUPAC传统名: 1-(furan-2-ylmethyl)-N-{2-[(5-methyl-2H-1,2,4-triazol-3-yl)sulfanyl]ethyl}piperidine-4-carboxamide
• 别名: 1-(2-furylmethyl)-N-{2-[(3-methyl-1H-1,2,4-triazol-5-yl)thio]ethyl}-4-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 8.636131
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.2317494
• LogD (pH = 7.4): 0.516499
• Log P: 0.88480556
• 摩尔折射率: 96.1027 cm^3
• 极化性: 36.1559 Å^3
• 极化表面积: 87.05 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: 5
• 质子供体: 2
• Log P: 0.78
• LOG S: -2.41
• 极化表面积: 87.05 Å^2
• 可自由旋转的化学键: 7