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

• ChemBase编号: 780835
• 分子式: C15H25N5O2
• 平均质量: 307.3913
• 单一同位素质量: 307.20082507
• SMILES: n1c(n(nc1C)CCNC(=O)C1CN(C(=O)CC)CCC1)C
• Canonical SMILES: CCC(=O)N1CCCC(C1)C(=O)NCCn1nc(nc1C)C
• InChI: InChI=1S/C15H25N5O2/c1-4-14(21)19-8-5-6-13(10-19)15(22)16-7-9-20-12(3)17-11(2)18-20/h13H,4-10H2,1-3H3,(H,16,22)
• InChIKey: UNIJIWZVBQSEEZ-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-propanoylpiperidine-3-carboxamide
• IUPAC传统名: N-[2-(dimethyl-1,2,4-triazol-1-yl)ethyl]-1-propanoylpiperidine-3-carboxamide
• 别名: N-[2-(3,5-dimethyl-1H-1,2,4-triazol-1-yl)ethyl]-1-propionyl-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.423946
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.0027575167
• LogD (pH = 7.4): 0.0036769432
• Log P: 0.0036886823
• 摩尔折射率: 95.0646 cm^3
• 极化性: 31.770607 Å^3
• 极化表面积: 80.12 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -0.74
• LOG S: -2.12
• 极化表面积: 80.12 Å^2
• 可自由旋转的化学键: 5