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

• ChemBase编号: 494708
• 分子式: C18H26N4O2
• 平均质量: 330.42464
• 单一同位素质量: 330.20557609
• SMILES: n1c(noc1CN1CCC(C(CC(C)C)O)CC1)c1ncccc1
• Canonical SMILES: CC(CC(C1CCN(CC1)Cc1onc(n1)c1ccccn1)O)C
• InChI: InChI=1S/C18H26N4O2/c1-13(2)11-16(23)14-6-9-22(10-7-14)12-17-20-18(21-24-17)15-5-3-4-8-19-15/h3-5,8,13-14,16,23H,6-7,9-12H2,1-2H3
• InChIKey: USJDOUGDZZEDAJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methyl-1-(1-{[3-(pyridin-2-yl)-1,2,4-oxadiazol-5-yl]methyl}piperidin-4-yl)butan-1-ol
• IUPAC传统名: 3-methyl-1-(1-{[3-(pyridin-2-yl)-1,2,4-oxadiazol-5-yl]methyl}piperidin-4-yl)butan-1-ol
• 别名: 3-methyl-1-(1-{[3-(2-pyridinyl)-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: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.0952184
• LogD (pH = 7.4): 2.5884812
• Log P: 2.8021975
• 摩尔折射率: 104.0607 cm^3
• 极化性: 36.50229 Å^3
• 极化表面积: 75.28 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.72
• LOG S: -3.1
• 极化表面积: 75.28 Å^2
• 可自由旋转的化学键: 5