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

• ChemBase编号: 375656
• 分子式: C27H29N5O
• 平均质量: 439.55206
• 单一同位素质量: 439.23721057
• SMILES: c1(nc(on1)CN1CCN(Cc2ncccc2C)CC1)C(c1ccccc1)c1ccccc1
• Canonical SMILES: Cc1cccnc1CN1CCN(CC1)Cc1onc(n1)C(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C27H29N5O/c1-21-9-8-14-28-24(21)19-31-15-17-32(18-16-31)20-25-29-27(30-33-25)26(22-10-4-2-5-11-22)23-12-6-3-7-13-23/h2-14,26H,15-20H2,1H3
• InChIKey: WSKWRSVOYUZDNM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.813075
• LogD (pH = 7.4): 4.828361
• Log P: 4.8822627
• 摩尔折射率: 131.5844 cm^3
• 极化性: 50.223045 Å^3
• 极化表面积: 58.29 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: 6
• 质子供体: 0
• Log P: 3.75
• LOG S: -3.36
• 极化表面积: 58.29 Å^2
• 可自由旋转的化学键: 7