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

• ChemBase编号: 408538
• 分子式: C17H25N5O2
• 平均质量: 331.4127
• 单一同位素质量: 331.20082507
• SMILES: n1c(n(nc1C)CCNC(=O)C1CN(Cc2occc2)CCC1)C
• Canonical SMILES: O=C(C1CCCN(C1)Cc1ccco1)NCCn1nc(nc1C)C
• InChI: InChI=1S/C17H25N5O2/c1-13-19-14(2)22(20-13)9-7-18-17(23)15-5-3-8-21(11-15)12-16-6-4-10-24-16/h4,6,10,15H,3,5,7-9,11-12H2,1-2H3,(H,18,23)
• InChIKey: NEPIISHVLPRGRB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.070542
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.1574483
• LogD (pH = 7.4): -0.38868433
• Log P: 0.8230788
• 摩尔折射率: 103.17 cm^3
• 极化性: 34.83934 Å^3
• 极化表面积: 76.19 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.03
• LOG S: -2.9
• 极化表面积: 76.19 Å^2
• 可自由旋转的化学键: 6