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

• ChemBase编号: 335002
• 分子式: C17H28N4O2
• 平均质量: 320.42982
• 单一同位素质量: 320.22122616
• SMILES: n1c(noc1CN1CCC(C(N2CCOCC2)C)CC1)C1CC1
• Canonical SMILES: CC(N1CCOCC1)C1CCN(CC1)Cc1onc(n1)C1CC1
• InChI: InChI=1S/C17H28N4O2/c1-13(21-8-10-22-11-9-21)14-4-6-20(7-5-14)12-16-18-17(19-23-16)15-2-3-15/h13-15H,2-12H2,1H3
• InChIKey: OKIIETOODQKKJX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -2.3612196
• LogD (pH = 7.4): 0.5573592
• Log P: 1.6995509
• 摩尔折射率: 90.3298 cm^3
• 极化性: 34.55009 Å^3
• 极化表面积: 54.63 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 1.01
• LOG S: -0.08
• 极化表面积: 54.63 Å^2
• 可自由旋转的化学键: 5