2-{3-[(1-methylpiperidin-4-yl)methyl]-5-[(oxan-2-ylmethoxy)methyl]-1H-1,2,4-triazol-1-yl}acetic acid

• ChemBase编号: 347320
• 分子式: C18H30N4O4
• 平均质量: 366.4552
• 单一同位素质量: 366.22670546
• SMILES: n1(c(nc(n1)CC1CCN(CC1)C)COCC1OCCCC1)CC(=O)O
• Canonical SMILES: CN1CCC(CC1)Cc1nn(c(n1)COCC1CCCCO1)CC(=O)O
• InChI: InChI=1S/C18H30N4O4/c1-21-7-5-14(6-8-21)10-16-19-17(22(20-16)11-18(23)24)13-25-12-15-4-2-3-9-26-15/h14-15H,2-13H2,1H3,(H,23,24)
• InChIKey: HJZOVCNRXVGFKS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{3-[(1-methylpiperidin-4-yl)methyl]-5-[(oxan-2-ylmethoxy)methyl]-1H-1,2,4-triazol-1-yl}acetic acid
• IUPAC传统名: {3-[(1-methylpiperidin-4-yl)methyl]-5-[(oxan-2-ylmethoxy)methyl]-1,2,4-triazol-1-yl}acetic acid
• 别名: {3-[(1-methylpiperidin-4-yl)methyl]-5-[(tetrahydro-2H-pyran-2-ylmethoxy)methyl]-1H-1,2,4-triazol-1-yl}acetic acid

理论计算性质

JChem

• Acid pKa: 3.3289938
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -1.8910099
• LogD (pH = 7.4): -1.8987228
• Log P: -1.8896858
• 摩尔折射率: 108.8957 cm^3
• 极化性: 37.666016 Å^3
• 极化表面积: 89.71 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 0.9
• LOG S: -4.71
• 极化表面积: 89.71 Å^2
• 可自由旋转的化学键: 8