3-{3-[(1-methylpiperidin-4-yl)methyl]-1,2,4-oxadiazol-5-yl}-1-(oxan-4-yl)piperidine

• ChemBase编号: 380896
• 分子式: C19H32N4O2
• 平均质量: 348.48298
• 单一同位素质量: 348.25252628
• SMILES: n1c(onc1CC1CCN(CC1)C)C1CN(C2CCOCC2)CCC1
• Canonical SMILES: CN1CCC(CC1)Cc1noc(n1)C1CCCN(C1)C1CCOCC1
• InChI: InChI=1S/C19H32N4O2/c1-22-9-4-15(5-10-22)13-18-20-19(25-21-18)16-3-2-8-23(14-16)17-6-11-24-12-7-17/h15-17H,2-14H2,1H3
• InChIKey: GCQADUMCJGAJPH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{3-[(1-methylpiperidin-4-yl)methyl]-1,2,4-oxadiazol-5-yl}-1-(oxan-4-yl)piperidine
• IUPAC传统名: 3-{3-[(1-methylpiperidin-4-yl)methyl]-1,2,4-oxadiazol-5-yl}-1-(oxan-4-yl)piperidine
• 别名: 3-{3-[(1-methyl-4-piperidinyl)methyl]-1,2,4-oxadiazol-5-yl}-1-(tetrahydro-2H-pyran-4-yl)piperidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -4.8591747
• LogD (pH = 7.4): -1.5193835
• Log P: 1.6136882
• 摩尔折射率: 100.0884 cm^3
• 极化性: 38.15001 Å^3
• 极化表面积: 54.63 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: 6
• 质子供体: 0
• Log P: 3.13
• LOG S: -3.41
• 极化表面积: 54.63 Å^2
• 可自由旋转的化学键: 4