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

• ChemBase编号: 644373
• 分子式: C16H29N5O
• 平均质量: 307.43436
• 单一同位素质量: 307.23721057
• SMILES: c1(nc(no1)CC1CCN(CC1)C)C(N1CCN(CC1)C)C
• Canonical SMILES: CN1CCC(CC1)Cc1noc(n1)C(N1CCN(CC1)C)C
• InChI: InChI=1S/C16H29N5O/c1-13(21-10-8-20(3)9-11-21)16-17-15(18-22-16)12-14-4-6-19(2)7-5-14/h13-14H,4-12H2,1-3H3
• InChIKey: MZAILBPPECWGIF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -3.8201714
• LogD (pH = 7.4): -0.4573195
• Log P: 1.3715346
• 摩尔折射率: 90.0136 cm^3
• 极化性: 34.259205 Å^3
• 极化表面积: 48.64 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: 0.64
• LOG S: -0.98
• 极化表面积: 48.64 Å^2
• 可自由旋转的化学键: 4