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

• ChemBase编号: 646319
• 分子式: C15H25N3O3
• 平均质量: 295.3773
• 单一同位素质量: 295.18959168
• SMILES: c1(nnc(o1)CN1CC(CO)(CCC1)CCOC)C1CC1
• Canonical SMILES: COCCC1(CO)CCCN(C1)Cc1nnc(o1)C1CC1
• InChI: InChI=1S/C15H25N3O3/c1-20-8-6-15(11-19)5-2-7-18(10-15)9-13-16-17-14(21-13)12-3-4-12/h12,19H,2-11H2,1H3
• InChIKey: SFVNJPFQGOJSRJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.067292
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.5507318
• LogD (pH = 7.4): -0.2769302
• Log P: -0.16430509
• 摩尔折射率: 80.7605 cm^3
• 极化性: 30.717278 Å^3
• 极化表面积: 71.62 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: 6
• 质子供体: 1
• Log P: -0.18
• LOG S: -0.19
• 极化表面积: 71.62 Å^2
• 可自由旋转的化学键: 7