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

• ChemBase编号: 786347
• 分子式: C20H29N5O
• 平均质量: 355.47716
• 单一同位素质量: 355.23721057
• SMILES: n1c(noc1CN1CCC(CC1)c1ccccc1)CN1CCN(CC1)C
• Canonical SMILES: CN1CCN(CC1)Cc1noc(n1)CN1CCC(CC1)c1ccccc1
• InChI: InChI=1S/C20H29N5O/c1-23-11-13-25(14-12-23)15-19-21-20(26-22-19)16-24-9-7-18(8-10-24)17-5-3-2-4-6-17/h2-6,18H,7-16H2,1H3
• InChIKey: YUUMVDWOIOSZIS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.4602634
• LogD (pH = 7.4): 1.7274177
• Log P: 2.3820994
• 摩尔折射率: 105.4329 cm^3
• 极化性: 40.171318 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: 1.75
• LOG S: -2.28
• 极化表面积: 48.64 Å^2
• 可自由旋转的化学键: 5