2,2-dimethyl-4-[1-(piperidin-3-ylmethyl)-1H-1,2,3-triazole-4-carbonyl]morpholine

• ChemBase编号: 515326
• 分子式: C15H25N5O2
• 平均质量: 307.3913
• 单一同位素质量: 307.20082507
• SMILES: c1(nnn(c1)CC1CNCCC1)C(=O)N1CC(OCC1)(C)C
• Canonical SMILES: O=C(c1nnn(c1)CC1CCCNC1)N1CCOC(C1)(C)C
• InChI: InChI=1S/C15H25N5O2/c1-15(2)11-19(6-7-22-15)14(21)13-10-20(18-17-13)9-12-4-3-5-16-8-12/h10,12,16H,3-9,11H2,1-2H3
• InChIKey: FVIUJOXMWGXWCZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,2-dimethyl-4-[1-(piperidin-3-ylmethyl)-1H-1,2,3-triazole-4-carbonyl]morpholine
• IUPAC传统名: 2,2-dimethyl-4-[1-(piperidin-3-ylmethyl)-1,2,3-triazole-4-carbonyl]morpholine
• 别名: 2,2-dimethyl-4-{[1-(piperidin-3-ylmethyl)-1H-1,2,3-triazol-4-yl]carbonyl}morpholine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.9023972
• LogD (pH = 7.4): -2.4315913
• Log P: 0.3286397
• 摩尔折射率: 94.8253 cm^3
• 极化性: 31.92373 Å^3
• 极化表面积: 72.28 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.17
• LOG S: -2.6
• 极化表面积: 72.28 Å^2
• 可自由旋转的化学键: 3