4-[2-methyl-1-(3-{[1,2,4]triazolo[4,3-a]pyridin-3-yl}piperidin-1-yl)propan-2-yl]morpholine

• ChemBase编号: 761997
• 分子式: C19H29N5O
• 平均质量: 343.46646
• 单一同位素质量: 343.23721057
• SMILES: c1(n2c(nn1)cccc2)C1CN(CC(N2CCOCC2)(C)C)CCC1
• Canonical SMILES: CC(N1CCOCC1)(CN1CCCC(C1)c1nnc2n1cccc2)C
• InChI: InChI=1S/C19H29N5O/c1-19(2,23-10-12-25-13-11-23)15-22-8-5-6-16(14-22)18-21-20-17-7-3-4-9-24(17)18/h3-4,7,9,16H,5-6,8,10-15H2,1-2H3
• InChIKey: GJDHJJMFUQMAGC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[2-methyl-1-(3-{[1,2,4]triazolo[4,3-a]pyridin-3-yl}piperidin-1-yl)propan-2-yl]morpholine
• IUPAC传统名: 4-[2-methyl-1-(3-{[1,2,4]triazolo[4,3-a]pyridin-3-yl}piperidin-1-yl)propan-2-yl]morpholine
• 别名: 3-[1-(2-methyl-2-morpholin-4-ylpropyl)piperidin-3-yl][1,2,4]triazolo[4,3-a]pyridine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -2.35162
• LogD (pH = 7.4): -0.9945821
• Log P: 1.0619916
• 摩尔折射率: 102.3162 cm^3
• 极化性: 38.553093 Å^3
• 极化表面积: 45.9 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.04
• LOG S: -2.44
• 极化表面积: 45.9 Å^2
• 可自由旋转的化学键: 4