N,N-diethyl-1-(1-propylpiperidin-3-yl)-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 518118
• 分子式: C15H27N5O
• 平均质量: 293.40778
• 单一同位素质量: 293.22156051
• SMILES: c1(nnn(c1)C1CN(CCC1)CCC)C(=O)N(CC)CC
• Canonical SMILES: CCCN1CCCC(C1)n1nnc(c1)C(=O)N(CC)CC
• InChI: InChI=1S/C15H27N5O/c1-4-9-18-10-7-8-13(11-18)20-12-14(16-17-20)15(21)19(5-2)6-3/h12-13H,4-11H2,1-3H3
• InChIKey: JPFCWSLGQSTYBH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N-diethyl-1-(1-propylpiperidin-3-yl)-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: N,N-diethyl-1-(1-propylpiperidin-3-yl)-1,2,3-triazole-4-carboxamide
• 别名: N,N-diethyl-1-(1-propyl-3-piperidinyl)-1H-1,2,3-triazole-4-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.3568941
• LogD (pH = 7.4): 0.28697005
• Log P: 1.7812281
• 摩尔折射率: 95.8183 cm^3
• 极化性: 31.926878 Å^3
• 极化表面积: 54.26 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: 0
• Log P: 1.22
• LOG S: -1.73
• 极化表面积: 54.26 Å^2
• 可自由旋转的化学键: 2