5-[(4-benzylpiperidin-1-yl)methyl]-N-ethyl-N-(pyridin-4-ylmethyl)-1,2-oxazole-3-carboxamide

• ChemBase编号: 395196
• 分子式: C25H30N4O2
• 平均质量: 418.5313
• 单一同位素质量: 418.23687622
• SMILES: c1(noc(c1)CN1CCC(Cc2ccccc2)CC1)C(=O)N(Cc1ccncc1)CC
• Canonical SMILES: CCN(C(=O)c1noc(c1)CN1CCC(CC1)Cc1ccccc1)Cc1ccncc1
• InChI: InChI=1S/C25H30N4O2/c1-2-29(18-22-8-12-26-13-9-22)25(30)24-17-23(31-27-24)19-28-14-10-21(11-15-28)16-20-6-4-3-5-7-20/h3-9,12-13,17,21H,2,10-11,14-16,18-19H2,1H3
• InChIKey: YDDPEHXJLVXCTH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[(4-benzylpiperidin-1-yl)methyl]-N-ethyl-N-(pyridin-4-ylmethyl)-1,2-oxazole-3-carboxamide
• IUPAC传统名: 5-[(4-benzylpiperidin-1-yl)methyl]-N-ethyl-N-(pyridin-4-ylmethyl)-1,2-oxazole-3-carboxamide
• 别名: 5-[(4-benzylpiperidin-1-yl)methyl]-N-ethyl-N-(pyridin-4-ylmethyl)isoxazole-3-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.2865659
• LogD (pH = 7.4): 3.0614588
• Log P: 3.4623983
• 摩尔折射率: 123.0109 cm^3
• 极化性: 46.573147 Å^3
• 极化表面积: 62.47 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.63
• LOG S: -2.34
• 极化表面积: 62.47 Å^2
• 可自由旋转的化学键: 8