1'-{1-[(2-chlorophenyl)methyl]-1H-1,2,3-triazole-4-carbonyl}spiro[indene-1,4'-piperidine]

• ChemBase编号: 355925
• 分子式: C23H21ClN4O
• 平均质量: 404.89204
• 单一同位素质量: 404.14038899
• SMILES: c1(nnn(c1)Cc1c(Cl)cccc1)C(=O)N1CCC2(C=Cc3c2cccc3)CC1
• Canonical SMILES: O=C(c1nnn(c1)Cc1ccccc1Cl)N1CCC2(CC1)C=Cc1c2cccc1
• InChI: InChI=1S/C23H21ClN4O/c24-20-8-4-2-6-18(20)15-28-16-21(25-26-28)22(29)27-13-11-23(12-14-27)10-9-17-5-1-3-7-19(17)23/h1-10,16H,11-15H2
• InChIKey: MMQQKENGGNDRPF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1'-{1-[(2-chlorophenyl)methyl]-1H-1,2,3-triazole-4-carbonyl}spiro[indene-1,4'-piperidine]
• IUPAC传统名: 1'-{1-[(2-chlorophenyl)methyl]-1,2,3-triazole-4-carbonyl}spiro[indene-1,4'-piperidine]
• 别名: 1'-{[1-(2-chlorobenzyl)-1H-1,2,3-triazol-4-yl]carbonyl}spiro[indene-1,4'-piperidine]

理论计算性质

JChem

• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 4.3743005
• LogD (pH = 7.4): 4.374301
• Log P: 4.374301
• 摩尔折射率: 126.8519 cm^3
• 极化性: 43.179153 Å^3

Provided by Chembridge

• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 4
• 质子供体: 0
• Log P: 3.55
• LOG S: -5.61