6-[(4-{[1,2,4]triazolo[4,3-a]pyridin-3-yl}piperidin-1-yl)methyl]-1,4-oxazepan-6-ol

• ChemBase编号: 655177
• 分子式: C17H25N5O2
• 平均质量: 331.4127
• 单一同位素质量: 331.20082507
• SMILES: n12c(nnc1cccc2)C1CCN(CC2(O)CNCCOC2)CC1
• Canonical SMILES: OC1(CNCCOC1)CN1CCC(CC1)c1nnc2n1cccc2
• InChI: InChI=1S/C17H25N5O2/c23-17(11-18-6-10-24-13-17)12-21-8-4-14(5-9-21)16-20-19-15-3-1-2-7-22(15)16/h1-3,7,14,18,23H,4-6,8-13H2
• InChIKey: UYDRARDEXGSYJV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-[(4-{[1,2,4]triazolo[4,3-a]pyridin-3-yl}piperidin-1-yl)methyl]-1,4-oxazepan-6-ol
• IUPAC传统名: 6-[(4-{[1,2,4]triazolo[4,3-a]pyridin-3-yl}piperidin-1-yl)methyl]-1,4-oxazepan-6-ol
• 别名: 6-[(4-[1,2,4]triazolo[4,3-a]pyridin-3-ylpiperidin-1-yl)methyl]-1,4-oxazepan-6-ol

理论计算性质

JChem

• Acid pKa: 13.293357
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -5.9463716
• LogD (pH = 7.4): -3.2408087
• Log P: -0.88068175
• 摩尔折射率: 93.9706 cm^3
• 极化性: 35.50094 Å^3
• 极化表面积: 74.92 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: 6
• 质子供体: 2
• Log P: 0.65
• LOG S: -0.6
• 极化表面积: 74.92 Å^2
• 可自由旋转的化学键: 3