2-({4-[3-(4-chlorophenyl)-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl]piperidin-1-yl}methyl)pyridine

• ChemBase编号: 749501
• 分子式: C23H25ClN4O
• 平均质量: 408.9238
• 单一同位素质量: 408.17168912
• SMILES: c12c(noc1CCN(C2)C1CCN(CC1)Cc1ncccc1)c1ccc(cc1)Cl
• Canonical SMILES: Clc1ccc(cc1)c1noc2c1CN(CC2)C1CCN(CC1)Cc1ccccn1
• InChI: InChI=1S/C23H25ClN4O/c24-18-6-4-17(5-7-18)23-21-16-28(14-10-22(21)29-26-23)20-8-12-27(13-9-20)15-19-3-1-2-11-25-19/h1-7,11,20H,8-10,12-16H2
• InChIKey: GYGSPBCKFAMLLT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-({4-[3-(4-chlorophenyl)-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl]piperidin-1-yl}methyl)pyridine
• IUPAC传统名: 2-({4-[3-(4-chlorophenyl)-4H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl]piperidin-1-yl}methyl)pyridine
• 别名: 3-(4-chlorophenyl)-5-[1-(2-pyridinylmethyl)-4-piperidinyl]-4,5,6,7-tetrahydroisoxazolo[4,5-c]pyridine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.3331729
• LogD (pH = 7.4): 1.7433525
• Log P: 3.2625751
• 摩尔折射率: 116.2938 cm^3
• 极化性: 45.915092 Å^3
• 极化表面积: 45.4 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: 3.11
• LOG S: -3.46
• 极化表面积: 45.4 Å^2
• 可自由旋转的化学键: 4