{[1-(2-methoxyethyl)piperidin-4-yl]methyl}[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl](pyridin-4-ylmethyl)amine

• ChemBase编号: 402197
• 分子式: C24H31N5O2
• 平均质量: 421.53524
• 单一同位素质量: 421.24777526
• SMILES: n1c(noc1CN(Cc1ccncc1)CC1CCN(CC1)CCOC)c1ccccc1
• Canonical SMILES: COCCN1CCC(CC1)CN(Cc1onc(n1)c1ccccc1)Cc1ccncc1
• InChI: InChI=1S/C24H31N5O2/c1-30-16-15-28-13-9-21(10-14-28)18-29(17-20-7-11-25-12-8-20)19-23-26-24(27-31-23)22-5-3-2-4-6-22/h2-8,11-12,21H,9-10,13-19H2,1H3
• InChIKey: DMJXIRMOITVWCJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[1-(2-methoxyethyl)piperidin-4-yl]methyl}[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl](pyridin-4-ylmethyl)amine
• IUPAC传统名: {[1-(2-methoxyethyl)piperidin-4-yl]methyl}[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl](pyridin-4-ylmethyl)amine
• 别名: 1-[1-(2-methoxyethyl)-4-piperidinyl]-N-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]-N-(4-pyridinylmethyl)methanamine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -1.9087944
• LogD (pH = 7.4): 1.1766716
• Log P: 3.0827982
• 摩尔折射率: 133.7232 cm^3
• 极化性: 47.68349 Å^3
• 极化表面积: 67.52 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 2.42
• LOG S: -1.08
• 极化表面积: 67.52 Å^2
• 可自由旋转的化学键: 9