1'-(1H-1,2,3-triazole-5-carbonyl)-2,3-dihydrospiro[indene-1,4'-piperidine]

• ChemBase编号: 630901
• 分子式: C16H18N4O
• 平均质量: 282.34032
• 单一同位素质量: 282.14806122
• SMILES: c1(C(=O)N2CCC3(c4c(CC3)cccc4)CC2)[nH]nnc1
• Canonical SMILES: O=C(c1cnn[nH]1)N1CCC2(CC1)CCc1c2cccc1
• InChI: InChI=1S/C16H18N4O/c21-15(14-11-17-19-18-14)20-9-7-16(8-10-20)6-5-12-3-1-2-4-13(12)16/h1-4,11H,5-10H2,(H,17,18,19)
• InChIKey: BAZPEBPSHVHIMX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1'-(1H-1,2,3-triazole-5-carbonyl)-2,3-dihydrospiro[indene-1,4'-piperidine]
• IUPAC传统名: 1'-(3H-1,2,3-triazole-4-carbonyl)-2,3-dihydrospiro[indene-1,4'-piperidine]
• 别名: 1'-(1H-1,2,3-triazol-5-ylcarbonyl)-2,3-dihydrospiro[indene-1,4'-piperidine]

理论计算性质

JChem

• Acid pKa: 6.132507
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.6469575
• LogD (pH = 7.4): 0.6072966
• Log P: 1.7354794
• 摩尔折射率: 81.3514 cm^3
• 极化性: 30.055035 Å^3
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.67
• LOG S: -2.69
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 1