1-cycloheptyl-5-[3-(morpholin-4-ylmethyl)-1,2,4-oxadiazol-5-yl]piperidin-2-one

• ChemBase编号: 324385
• 分子式: C19H30N4O3
• 平均质量: 362.4665
• 单一同位素质量: 362.23179084
• SMILES: n1c(C2CN(C(=O)CC2)C2CCCCCC2)onc1CN1CCOCC1
• Canonical SMILES: O=C1CCC(CN1C1CCCCCC1)c1onc(n1)CN1CCOCC1
• InChI: InChI=1S/C19H30N4O3/c24-18-8-7-15(13-23(18)16-5-3-1-2-4-6-16)19-20-17(21-26-19)14-22-9-11-25-12-10-22/h15-16H,1-14H2
• InChIKey: VZDAWPSYXYBPPV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cycloheptyl-5-[3-(morpholin-4-ylmethyl)-1,2,4-oxadiazol-5-yl]piperidin-2-one
• IUPAC传统名: 1-cycloheptyl-5-[3-(morpholin-4-ylmethyl)-1,2,4-oxadiazol-5-yl]piperidin-2-one
• 别名: 1-cycloheptyl-5-[3-(4-morpholinylmethyl)-1,2,4-oxadiazol-5-yl]-2-piperidinone

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.9033687
• LogD (pH = 7.4): 1.9171525
• Log P: 1.9173311
• 摩尔折射率: 99.0557 cm^3
• 极化性: 38.018982 Å^3
• 极化表面积: 71.7 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: 1.94
• LOG S: -3.5
• 极化表面积: 71.7 Å^2
• 可自由旋转的化学键: 4