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

• ChemBase编号: 650983
• 分子式: C20H31N5O2
• 平均质量: 373.49244
• 单一同位素质量: 373.24777526
• SMILES: c1(c2n(c(cc2)C)C)nnc(o1)CN1C(CCN2CCOCC2)CCCC1
• Canonical SMILES: Cn1c(C)ccc1c1nnc(o1)CN1CCCCC1CCN1CCOCC1
• InChI: InChI=1S/C20H31N5O2/c1-16-6-7-18(23(16)2)20-22-21-19(27-20)15-25-9-4-3-5-17(25)8-10-24-11-13-26-14-12-24/h6-7,17H,3-5,8-15H2,1-2H3
• InChIKey: BKIXDITVMRGSAV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[2-(1-{[5-(1,5-dimethyl-1H-pyrrol-2-yl)-1,3,4-oxadiazol-2-yl]methyl}piperidin-2-yl)ethyl]morpholine
• IUPAC传统名: 4-[2-(1-{[5-(1,5-dimethylpyrrol-2-yl)-1,3,4-oxadiazol-2-yl]methyl}piperidin-2-yl)ethyl]morpholine
• 别名: 4-[2-(1-{[5-(1,5-dimethyl-1H-pyrrol-2-yl)-1,3,4-oxadiazol-2-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): -1.9571127
• LogD (pH = 7.4): 0.25750142
• Log P: 1.1873786
• 摩尔折射率: 118.4088 cm^3
• 极化性: 41.33224 Å^3
• 极化表面积: 59.56 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: 0.6
• LOG S: -1.43
• 极化表面积: 59.56 Å^2
• 可自由旋转的化学键: 6