2-[1-(propan-2-yl)piperidin-4-yl]-N-{5H,6H,7H,8H-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl}acetamide

• ChemBase编号: 498988
• 分子式: C17H29N5O
• 平均质量: 319.44506
• 单一同位素质量: 319.23721057
• SMILES: n12c(nnc1CCCC2)CNC(=O)CC1CCN(CC1)C(C)C
• Canonical SMILES: O=C(CC1CCN(CC1)C(C)C)NCc1nnc2n1CCCC2
• InChI: InChI=1S/C17H29N5O/c1-13(2)21-9-6-14(7-10-21)11-17(23)18-12-16-20-19-15-5-3-4-8-22(15)16/h13-14H,3-12H2,1-2H3,(H,18,23)
• InChIKey: AIHXMJJMYIMQEC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[1-(propan-2-yl)piperidin-4-yl]-N-{5H,6H,7H,8H-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl}acetamide
• IUPAC传统名: 2-(1-isopropylpiperidin-4-yl)-N-{5H,6H,7H,8H-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl}acetamide
• 别名: 2-(1-isopropyl-4-piperidinyl)-N-(5,6,7,8-tetrahydro[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)acetamide

理论计算性质

JChem

• Acid pKa: 13.737942
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.9560516
• LogD (pH = 7.4): -1.5455526
• Log P: 0.37902835
• 摩尔折射率: 92.7757 cm^3
• 极化性: 35.008507 Å^3
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.7
• LOG S: -2.13
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 5