{1-[(5-cyclopropyl-1,2,4-oxadiazol-3-yl)methyl]-3-(cyclopropylmethyl)piperidin-3-yl}methanol

• ChemBase编号: 556289
• 分子式: C16H25N3O2
• 平均质量: 291.3886
• 单一同位素质量: 291.19467706
• SMILES: n1c(onc1CN1CC(CC2CC2)(CO)CCC1)C1CC1
• Canonical SMILES: OCC1(CCCN(C1)Cc1noc(n1)C1CC1)CC1CC1
• InChI: InChI=1S/C16H25N3O2/c20-11-16(8-12-2-3-12)6-1-7-19(10-16)9-14-17-15(21-18-14)13-4-5-13/h12-13,20H,1-11H2
• InChIKey: KWBVCXLQZLGRDH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {1-[(5-cyclopropyl-1,2,4-oxadiazol-3-yl)methyl]-3-(cyclopropylmethyl)piperidin-3-yl}methanol
• IUPAC传统名: {1-[(5-cyclopropyl-1,2,4-oxadiazol-3-yl)methyl]-3-(cyclopropylmethyl)piperidin-3-yl}methanol
• 别名: {3-(cyclopropylmethyl)-1-[(5-cyclopropyl-1,2,4-oxadiazol-3-yl)methyl]piperidin-3-yl}methanol

理论计算性质

JChem

• Acid pKa: 15.07078
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.2671746
• LogD (pH = 7.4): 2.1122854
• Log P: 2.1469033
• 摩尔折射率: 81.3022 cm^3
• 极化性: 31.113453 Å^3
• 极化表面积: 62.39 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: 5
• 质子供体: 1
• Log P: 1.22
• LOG S: -1.36
• 极化表面积: 62.39 Å^2
• 可自由旋转的化学键: 6