N,N-diethyl-2-[4-({spiro[indene-1,4'-piperidine]-1'-yl}carbonyl)-1H-1,2,3-triazol-1-yl]acetamide

• ChemBase编号: 358767
• 分子式: C22H27N5O2
• 平均质量: 393.48208
• 单一同位素质量: 393.21647513
• SMILES: c1(nnn(c1)CC(=O)N(CC)CC)C(=O)N1CCC2(C=Cc3c2cccc3)CC1
• Canonical SMILES: CCN(C(=O)Cn1nnc(c1)C(=O)N1CCC2(CC1)C=Cc1c2cccc1)CC
• InChI: InChI=1S/C22H27N5O2/c1-3-25(4-2)20(28)16-27-15-19(23-24-27)21(29)26-13-11-22(12-14-26)10-9-17-7-5-6-8-18(17)22/h5-10,15H,3-4,11-14,16H2,1-2H3
• InChIKey: ALCJSGFBAVCAAD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N-diethyl-2-[4-({spiro[indene-1,4'-piperidine]-1'-yl}carbonyl)-1H-1,2,3-triazol-1-yl]acetamide
• IUPAC传统名: N,N-diethyl-2-[4-({spiro[indene-1,4'-piperidine]-1'-yl}carbonyl)-1,2,3-triazol-1-yl]acetamide
• 别名: N,N-diethyl-2-[4-(1'H-spiro[indene-1,4'-piperidin]-1'-ylcarbonyl)-1H-1,2,3-triazol-1-yl]acetamide

理论计算性质

Provided by Chembridge

• 质子供体: 0
• Log P: 1.81
• LOG S: -3.89
• 极化表面积: 71.33 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 5

JChem

• LogD (pH = 5.5): 1.8777915
• LogD (pH = 7.4): 1.8777916
• Log P: 1.8777916
• 摩尔折射率: 124.6319 cm^3
• 极化性: 42.223064 Å^3
• 极化表面积: 71.33 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• 质子受体: 4
• 质子供体: 0