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

• ChemBase编号: 603182
• 分子式: C20H29N5O2
• 平均质量: 371.47656
• 单一同位素质量: 371.23212519
• SMILES: n1c(noc1C1CN(CC(N2CCOCC2)(C)C)CCC1)c1cnccc1
• Canonical SMILES: CC(N1CCOCC1)(CN1CCCC(C1)c1onc(n1)c1cccnc1)C
• InChI: InChI=1S/C20H29N5O2/c1-20(2,25-9-11-26-12-10-25)15-24-8-4-6-17(14-24)19-22-18(23-27-19)16-5-3-7-21-13-16/h3,5,7,13,17H,4,6,8-12,14-15H2,1-2H3
• InChIKey: JYCUEVCJBAKWHJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -1.5617235
• LogD (pH = 7.4): -0.16672195
• Log P: 1.9670482
• 摩尔折射率: 116.0919 cm^3
• 极化性: 40.970444 Å^3
• 极化表面积: 67.52 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: 7
• 质子供体: 0
• Log P: 2.31
• LOG S: -2.87
• 极化表面积: 67.52 Å^2
• 可自由旋转的化学键: 5