6-{[4-(3-phenyl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]methyl}-1,4-oxazepan-6-ol

• ChemBase编号: 831466
• 分子式: C19H26N4O3
• 平均质量: 358.43474
• 单一同位素质量: 358.20049071
• SMILES: n1c(noc1C1CCN(CC2(O)CNCCOC2)CC1)c1ccccc1
• Canonical SMILES: OC1(CNCCOC1)CN1CCC(CC1)c1onc(n1)c1ccccc1
• InChI: InChI=1S/C19H26N4O3/c24-19(12-20-8-11-25-14-19)13-23-9-6-16(7-10-23)18-21-17(22-26-18)15-4-2-1-3-5-15/h1-5,16,20,24H,6-14H2
• InChIKey: GDFFTVDWUIVLSC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-{[4-(3-phenyl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]methyl}-1,4-oxazepan-6-ol
• IUPAC传统名: 6-{[4-(3-phenyl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]methyl}-1,4-oxazepan-6-ol
• 别名: 6-{[4-(3-phenyl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]methyl}-1,4-oxazepan-6-ol

理论计算性质

JChem

• Acid pKa: 13.292936
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -3.649395
• LogD (pH = 7.4): -0.8847895
• Log P: 1.2554067
• 摩尔折射率: 109.9032 cm^3
• 极化性: 38.803127 Å^3
• 极化表面积: 83.65 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: 7
• 质子供体: 2
• Log P: 2.0
• LOG S: -1.27
• 极化表面积: 83.65 Å^2
• 可自由旋转的化学键: 4