N,N-bis(prop-2-en-1-yl)-2-(3-{[1,2,4]triazolo[4,3-a]pyridin-3-yl}piperidin-1-yl)acetamide

• ChemBase编号: 349609
• 分子式: C19H25N5O
• 平均质量: 339.4347
• 单一同位素质量: 339.20591045
• SMILES: c1(n2c(nn1)cccc2)C1CN(CC(=O)N(CC=C)CC=C)CCC1
• Canonical SMILES: C=CCN(C(=O)CN1CCCC(C1)c1nnc2n1cccc2)CC=C
• InChI: InChI=1S/C19H25N5O/c1-3-10-23(11-4-2)18(25)15-22-12-7-8-16(14-22)19-21-20-17-9-5-6-13-24(17)19/h3-6,9,13,16H,1-2,7-8,10-12,14-15H2
• InChIKey: SGTCWGKXTOJWHN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N-bis(prop-2-en-1-yl)-2-(3-{[1,2,4]triazolo[4,3-a]pyridin-3-yl}piperidin-1-yl)acetamide
• IUPAC传统名: N,N-bis(prop-2-en-1-yl)-2-(3-{[1,2,4]triazolo[4,3-a]pyridin-3-yl}piperidin-1-yl)acetamide
• 别名: N,N-diallyl-2-(3-[1,2,4]triazolo[4,3-a]pyridin-3-ylpiperidin-1-yl)acetamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.8894941
• LogD (pH = 7.4): 0.76569104
• Log P: 1.1455883
• 摩尔折射率: 102.1912 cm^3
• 极化性: 37.78876 Å^3
• 极化表面积: 53.74 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.77
• LOG S: -3.19
• 极化表面积: 53.74 Å^2
• 可自由旋转的化学键: 7