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

• ChemBase编号: 351746
• 分子式: C20H29N5O
• 平均质量: 355.47716
• 单一同位素质量: 355.23721057
• SMILES: n1c(noc1CN1CCC(N2CCN(CC2)CC)CC1)c1ccccc1
• Canonical SMILES: CCN1CCN(CC1)C1CCN(CC1)Cc1onc(n1)c1ccccc1
• InChI: InChI=1S/C20H29N5O/c1-2-23-12-14-25(15-13-23)18-8-10-24(11-9-18)16-19-21-20(22-26-19)17-6-4-3-5-7-17/h3-7,18H,2,8-16H2,1H3
• InChIKey: OQOVZWWZYQBYGV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -2.2370799
• LogD (pH = 7.4): 0.8875467
• Log P: 2.4586318
• 摩尔折射率: 116.2047 cm^3
• 极化性: 40.94316 Å^3
• 极化表面积: 48.64 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: 0.97
• LOG S: -0.36
• 极化表面积: 48.64 Å^2
• 可自由旋转的化学键: 4