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

• ChemBase编号: 528847
• 分子式: C16H23N5O2
• 平均质量: 317.38612
• 单一同位素质量: 317.185175
• SMILES: n1cnn(c1)CCCNC(=O)C1CN(Cc2occc2)CCC1
• Canonical SMILES: O=C(C1CCCN(C1)Cc1ccco1)NCCCn1cncn1
• InChI: InChI=1S/C16H23N5O2/c22-16(18-6-3-8-21-13-17-12-19-21)14-4-1-7-20(10-14)11-15-5-2-9-23-15/h2,5,9,12-14H,1,3-4,6-8,10-11H2,(H,18,22)
• InChIKey: MMPLXFVYUDQCLN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.054502
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.7216148
• LogD (pH = 7.4): -0.98751646
• Log P: 0.22366181
• 摩尔折射率: 98.9703 cm^3
• 极化性: 33.158714 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: 1.26
• LOG S: -2.59
• 极化表面积: 76.19 Å^2
• 可自由旋转的化学键: 7