3-methyl-1-{1-[(3-propyl-1,2,4-oxadiazol-5-yl)methyl]piperidin-4-yl}butan-1-ol

• ChemBase编号: 338423
• 分子式: C16H29N3O2
• 平均质量: 295.42036
• 单一同位素质量: 295.22597718
• SMILES: n1c(onc1CCC)CN1CCC(C(CC(C)C)O)CC1
• Canonical SMILES: CCCc1noc(n1)CN1CCC(CC1)C(CC(C)C)O
• InChI: InChI=1S/C16H29N3O2/c1-4-5-15-17-16(21-18-15)11-19-8-6-13(7-9-19)14(20)10-12(2)3/h12-14,20H,4-11H2,1-3H3
• InChIKey: ATKRELJXCGSLCD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methyl-1-{1-[(3-propyl-1,2,4-oxadiazol-5-yl)methyl]piperidin-4-yl}butan-1-ol
• IUPAC传统名: 3-methyl-1-{1-[(3-propyl-1,2,4-oxadiazol-5-yl)methyl]piperidin-4-yl}butan-1-ol
• 别名: 3-methyl-1-{1-[(3-propyl-1,2,4-oxadiazol-5-yl)methyl]-4-piperidinyl}-1-butanol

理论计算性质

JChem

• Acid pKa: 14.938682
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.5514162
• LogD (pH = 7.4): 2.7765641
• Log P: 2.8747208
• 摩尔折射率: 85.0308 cm^3
• 极化性: 32.558483 Å^3
• 极化表面积: 62.39 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: 5
• 质子供体: 1
• Log P: 2.15
• LOG S: -2.78
• 极化表面积: 62.39 Å^2
• 可自由旋转的化学键: 4