1-(furan-2-ylmethyl)-N-[2-(1H-1,2,3-triazol-5-ylsulfanyl)ethyl]piperidine-4-carboxamide

• ChemBase编号: 551579
• 分子式: C15H21N5O2S
• 平均质量: 335.42454
• 单一同位素质量: 335.14159594
• SMILES: n1[nH]c(cn1)SCCNC(=O)C1CCN(Cc2occc2)CC1
• Canonical SMILES: O=C(C1CCN(CC1)Cc1ccco1)NCCSc1cnn[nH]1
• InChI: InChI=1S/C15H21N5O2S/c21-15(16-5-9-23-14-10-17-19-18-14)12-3-6-20(7-4-12)11-13-2-1-8-22-13/h1-2,8,10,12H,3-7,9,11H2,(H,16,21)(H,17,18,19)
• InChIKey: SHKDUXPJPBDPOY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(furan-2-ylmethyl)-N-[2-(1H-1,2,3-triazol-5-ylsulfanyl)ethyl]piperidine-4-carboxamide
• IUPAC传统名: 1-(furan-2-ylmethyl)-N-[2-(3H-1,2,3-triazol-4-ylsulfanyl)ethyl]piperidine-4-carboxamide
• 别名: 1-(2-furylmethyl)-N-[2-(1H-1,2,3-triazol-5-ylthio)ethyl]-4-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 7.492422
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.0683217
• LogD (pH = 7.4): -0.50999296
• Log P: -0.3583059
• 摩尔折射率: 90.4412 cm^3
• 极化性: 34.392406 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: 0.64
• LOG S: -2.19
• 极化表面积: 87.05 Å^2
• 可自由旋转的化学键: 7