1'-{1-[2-(morpholin-4-yl)ethyl]-1H-1,2,3-triazole-4-carbonyl}spiro[indene-1,4'-piperidine]

• ChemBase编号: 818463
• 分子式: C22H27N5O2
• 平均质量: 393.48208
• 单一同位素质量: 393.21647513
• SMILES: c1(nnn(c1)CCN1CCOCC1)C(=O)N1CCC2(C=Cc3c2cccc3)CC1
• Canonical SMILES: O=C(c1nnn(c1)CCN1CCOCC1)N1CCC2(CC1)C=Cc1c2cccc1
• InChI: InChI=1S/C22H27N5O2/c28-21(20-17-27(24-23-20)12-11-25-13-15-29-16-14-25)26-9-7-22(8-10-26)6-5-18-3-1-2-4-19(18)22/h1-6,17H,7-16H2
• InChIKey: DBQTUDUJUJZKGU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.9031591
• LogD (pH = 7.4): 1.805326
• Log P: 1.845927
• 摩尔折射率: 124.5281 cm^3
• 极化性: 42.42273 Å^3
• 极化表面积: 63.49 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 1.19
• LOG S: -2.43
• 极化表面积: 63.49 Å^2
• 可自由旋转的化学键: 4