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

• ChemBase编号: 839243
• 分子式: C17H25N5O2
• 平均质量: 331.4127
• 单一同位素质量: 331.20082507
• SMILES: c1(n(cnn1)CCC)CNC(=O)C1CN(Cc2occc2)CCC1
• Canonical SMILES: CCCn1cnnc1CNC(=O)C1CCCN(C1)Cc1ccco1
• InChI: InChI=1S/C17H25N5O2/c1-2-7-22-13-19-20-16(22)10-18-17(23)14-5-3-8-21(11-14)12-15-6-4-9-24-15/h4,6,9,13-14H,2-3,5,7-8,10-12H2,1H3,(H,18,23)
• InChIKey: CBUWLIMVDILEFE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.038807
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.4704812
• LogD (pH = 7.4): -0.72772354
• Log P: 0.44236508
• 摩尔折射率: 93.2183 cm^3
• 极化性: 34.922707 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: 0.63
• LOG S: -2.15
• 极化表面积: 76.19 Å^2
• 可自由旋转的化学键: 7