1-[(2,2-dimethyloxan-4-yl)methyl]-4-{[1,2,4]triazolo[4,3-a]pyridin-3-yl}piperidine

• ChemBase编号: 433884
• 分子式: C19H28N4O
• 平均质量: 328.45182
• 单一同位素质量: 328.22631154
• SMILES: n12c(nnc1cccc2)C1CCN(CC2CC(OCC2)(C)C)CC1
• Canonical SMILES: CC1(C)OCCC(C1)CN1CCC(CC1)c1nnc2n1cccc2
• InChI: InChI=1S/C19H28N4O/c1-19(2)13-15(8-12-24-19)14-22-10-6-16(7-11-22)18-21-20-17-5-3-4-9-23(17)18/h3-5,9,15-16H,6-8,10-14H2,1-2H3
• InChIKey: WJBVGARJVXQYKM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(2,2-dimethyloxan-4-yl)methyl]-4-{[1,2,4]triazolo[4,3-a]pyridin-3-yl}piperidine
• IUPAC传统名: 1-[(2,2-dimethyloxan-4-yl)methyl]-4-{[1,2,4]triazolo[4,3-a]pyridin-3-yl}piperidine
• 别名: 3-{1-[(2,2-dimethyltetrahydro-2H-pyran-4-yl)methyl]piperidin-4-yl}[1,2,4]triazolo[4,3-a]pyridine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.9232492
• LogD (pH = 7.4): -0.9383348
• Log P: 1.5277269
• 摩尔折射率: 98.6701 cm^3
• 极化性: 37.026463 Å^3
• 极化表面积: 42.66 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: 4
• 质子供体: 0
• Log P: 3.0
• LOG S: -3.15
• 极化表面积: 42.66 Å^2
• 可自由旋转的化学键: 3