N,N-diethyl-1-[1-(2-ethylbutyl)piperidin-3-yl]-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 568088
• 分子式: C18H33N5O
• 平均质量: 335.48752
• 单一同位素质量: 335.2685107
• SMILES: c1(nnn(c1)C1CN(CC(CC)CC)CCC1)C(=O)N(CC)CC
• Canonical SMILES: CCC(CN1CCCC(C1)n1nnc(c1)C(=O)N(CC)CC)CC
• InChI: InChI=1S/C18H33N5O/c1-5-15(6-2)12-21-11-9-10-16(13-21)23-14-17(19-20-23)18(24)22(7-3)8-4/h14-16H,5-13H2,1-4H3
• InChIKey: BDKWQFJHQBCLEP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N-diethyl-1-[1-(2-ethylbutyl)piperidin-3-yl]-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: N,N-diethyl-1-[1-(2-ethylbutyl)piperidin-3-yl]-1,2,3-triazole-4-carboxamide
• 别名: N,N-diethyl-1-[1-(2-ethylbutyl)-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): -0.35848373
• LogD (pH = 7.4): 0.8989035
• Log P: 3.0353382
• 摩尔折射率: 109.4919 cm^3
• 极化性: 37.444164 Å^3
• 极化表面积: 54.26 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.68
• LOG S: -2.8
• 极化表面积: 54.26 Å^2
• 可自由旋转的化学键: 4