4-(2-{1-[(5-cyclopentyl-1,2,4-oxadiazol-3-yl)methyl]piperidin-2-yl}ethyl)morpholine

• ChemBase编号: 515647
• 分子式: C19H32N4O2
• 平均质量: 348.48298
• 单一同位素质量: 348.25252628
• SMILES: n1c(noc1C1CCCC1)CN1C(CCN2CCOCC2)CCCC1
• Canonical SMILES: O1CCN(CC1)CCC1CCCCN1Cc1noc(n1)C1CCCC1
• InChI: InChI=1S/C19H32N4O2/c1-2-6-16(5-1)19-20-18(21-25-19)15-23-9-4-3-7-17(23)8-10-22-11-13-24-14-12-22/h16-17H,1-15H2
• InChIKey: UGUMKULIECYLCQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.33212
• LogD (pH = 7.4): 2.1682737
• Log P: 2.5970333
• 摩尔折射率: 99.5406 cm^3
• 极化性: 38.226696 Å^3
• 极化表面积: 54.63 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: 0
• Log P: 2.22
• LOG S: -2.63
• 极化表面积: 54.63 Å^2
• 可自由旋转的化学键: 6