methyl 4-(5-{[4-(4-ethylpiperazin-1-yl)piperidin-1-yl]methyl}-1,2,4-oxadiazol-3-yl)benzoate

• ChemBase编号: 408964
• 分子式: C22H31N5O3
• 平均质量: 413.51324
• 单一同位素质量: 413.24268988
• SMILES: n1c(noc1CN1CCC(N2CCN(CC2)CC)CC1)c1ccc(C(=O)OC)cc1
• Canonical SMILES: CCN1CCN(CC1)C1CCN(CC1)Cc1onc(n1)c1ccc(cc1)C(=O)OC
• InChI: InChI=1S/C22H31N5O3/c1-3-25-12-14-27(15-13-25)19-8-10-26(11-9-19)16-20-23-21(24-30-20)17-4-6-18(7-5-17)22(28)29-2/h4-7,19H,3,8-16H2,1-2H3
• InChIKey: GDQBPIATRAEGGE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -2.1502357
• LogD (pH = 7.4): 0.9538421
• Log P: 2.514101
• 摩尔折射率: 128.23 cm^3
• 极化性: 45.357086 Å^3
• 极化表面积: 74.94 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 8
• 质子供体: 0
• Log P: 0.95
• LOG S: -0.81
• 极化表面积: 74.94 Å^2
• 可自由旋转的化学键: 5