3-(3-{5-[(4-hydroxypiperidin-1-yl)methyl]-4-methyl-4H-1,2,4-triazol-3-yl}piperidin-1-yl)propanoic acid

• ChemBase编号: 636186
• 分子式: C17H29N5O3
• 平均质量: 351.44386
• 单一同位素质量: 351.22703981
• SMILES: n1(c(nnc1CN1CCC(CC1)O)C1CN(CCC(=O)O)CCC1)C
• Canonical SMILES: OC1CCN(CC1)Cc1nnc(n1C)C1CCCN(C1)CCC(=O)O
• InChI: InChI=1S/C17H29N5O3/c1-20-15(12-22-8-4-14(23)5-9-22)18-19-17(20)13-3-2-7-21(11-13)10-6-16(24)25/h13-14,23H,2-12H2,1H3,(H,24,25)
• InChIKey: KEMITPLFPHAQIF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3-{5-[(4-hydroxypiperidin-1-yl)methyl]-4-methyl-4H-1,2,4-triazol-3-yl}piperidin-1-yl)propanoic acid
• IUPAC传统名: 3-(3-{5-[(4-hydroxypiperidin-1-yl)methyl]-4-methyl-1,2,4-triazol-3-yl}piperidin-1-yl)propanoic acid
• 别名: 3-(3-{5-[(4-hydroxypiperidin-1-yl)methyl]-4-methyl-4H-1,2,4-triazol-3-yl}piperidin-1-yl)propanoic acid

理论计算性质

JChem

• Acid pKa: 3.136604
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -4.759946
• LogD (pH = 7.4): -3.8500218
• Log P: -3.8482702
• 摩尔折射率: 96.5167 cm^3
• 极化性: 36.50057 Å^3
• 极化表面积: 94.72 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: 2
• Log P: -0.51
• LOG S: -3.4
• 极化表面积: 94.72 Å^2
• 可自由旋转的化学键: 6