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

• ChemBase编号: 418834
• 分子式: C16H27N5O
• 平均质量: 305.41848
• 单一同位素质量: 305.22156051
• SMILES: n12c(nnc1CCCC2)CNC(=O)CCC1N(C)CCCC1
• Canonical SMILES: O=C(NCc1nnc2n1CCCC2)CCC1CCCCN1C
• InChI: InChI=1S/C16H27N5O/c1-20-10-4-2-6-13(20)8-9-16(22)17-12-15-19-18-14-7-3-5-11-21(14)15/h13H,2-12H2,1H3,(H,17,22)
• InChIKey: JGWQGUWJDFJHRK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.698542
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.1303604
• LogD (pH = 7.4): -1.8528199
• Log P: 0.2577237
• 摩尔折射率: 88.0025 cm^3
• 极化性: 33.170025 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: 0.31
• LOG S: -3.0
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 5