4-{1-[1-(2,2-dimethylpropyl)piperidin-3-yl]-1H-1,2,3-triazole-4-carbonyl}morpholine

• ChemBase编号: 324770
• 分子式: C17H29N5O2
• 平均质量: 335.44446
• 单一同位素质量: 335.23212519
• SMILES: c1(nnn(c1)C1CN(CC(C)(C)C)CCC1)C(=O)N1CCOCC1
• Canonical SMILES: O=C(c1nnn(c1)C1CCCN(C1)CC(C)(C)C)N1CCOCC1
• InChI: InChI=1S/C17H29N5O2/c1-17(2,3)13-20-6-4-5-14(11-20)22-12-15(18-19-22)16(23)21-7-9-24-10-8-21/h12,14H,4-11,13H2,1-3H3
• InChIKey: DAKNWFZXLCKQHG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 里宾斯基五规则: true
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.6332046
• LogD (pH = 7.4): -0.06387427
• Log P: 1.5920854
• 摩尔折射率: 104.2653 cm^3
• 极化性: 35.591927 Å^3
• 极化表面积: 63.49 Å^2
• 可自由旋转的化学键: 4

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 1.13
• LOG S: -1.37
• 极化表面积: 63.49 Å^2
• 可自由旋转的化学键: 4