1-({1-[3-(1,2-oxazinan-2-yl)propanoyl]piperidin-3-yl}methyl)-1H-1,2,3-triazole-4-carboxylic acid

• ChemBase编号: 654668
• 分子式: C16H25N5O4
• 平均质量: 351.4008
• 单一同位素质量: 351.19065431
• SMILES: c1(nnn(c1)CC1CN(C(=O)CCN2OCCCC2)CCC1)C(=O)O
• Canonical SMILES: O=C(N1CCCC(C1)Cn1nnc(c1)C(=O)O)CCN1CCCCO1
• InChI: InChI=1S/C16H25N5O4/c22-15(5-8-21-7-1-2-9-25-21)19-6-3-4-13(10-19)11-20-12-14(16(23)24)17-18-20/h12-13H,1-11H2,(H,23,24)
• InChIKey: VDDYXSVPVFZUEH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-({1-[3-(1,2-oxazinan-2-yl)propanoyl]piperidin-3-yl}methyl)-1H-1,2,3-triazole-4-carboxylic acid
• IUPAC传统名: 1-({1-[3-(1,2-oxazinan-2-yl)propanoyl]piperidin-3-yl}methyl)-1,2,3-triazole-4-carboxylic acid
• 别名: 1-({1-[3-(1,2-oxazinan-2-yl)propanoyl]piperidin-3-yl}methyl)-1H-1,2,3-triazole-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.1797826
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -2.4726863
• LogD (pH = 7.4): -3.5045552
• Log P: -0.4831207
• 摩尔折射率: 101.2657 cm^3
• 极化性: 34.62814 Å^3
• 极化表面积: 100.79 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 0.31
• LOG S: -3.34
• 极化表面积: 100.79 Å^2
• 可自由旋转的化学键: 6