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

• ChemBase编号: 493039
• 分子式: C17H25N5O2
• 平均质量: 331.4127
• 单一同位素质量: 331.20082507
• SMILES: n1(c(nnc1)CCNC(=O)C1CN(Cc2occc2)CCC1)CC
• Canonical SMILES: CCn1cnnc1CCNC(=O)C1CCCN(C1)Cc1ccco1
• InChI: InChI=1S/C17H25N5O2/c1-2-22-13-19-20-16(22)7-8-18-17(23)14-5-3-9-21(11-14)12-15-6-4-10-24-15/h4,6,10,13-14H,2-3,5,7-9,11-12H2,1H3,(H,18,23)
• InChIKey: OJWYFVDANFBZQG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.16586
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.788338
• LogD (pH = 7.4): -1.0543218
• Log P: 0.15685542
• 摩尔折射率: 93.3937 cm^3
• 极化性: 34.92365 Å^3
• 极化表面积: 76.19 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: 1
• Log P: 0.05
• LOG S: -2.97
• 极化表面积: 76.19 Å^2
• 可自由旋转的化学键: 7