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

• ChemBase编号: 861165
• 分子式: C23H27N5O2
• 平均质量: 405.49278
• 单一同位素质量: 405.21647513
• SMILES: c1(noc(c1)CN1CCC(Cc2ccccc2)CC1)C(=O)NCCc1nccnc1
• Canonical SMILES: O=C(c1noc(c1)CN1CCC(CC1)Cc1ccccc1)NCCc1cnccn1
• InChI: InChI=1S/C23H27N5O2/c29-23(26-9-6-20-16-24-10-11-25-20)22-15-21(30-27-22)17-28-12-7-19(8-13-28)14-18-4-2-1-3-5-18/h1-5,10-11,15-16,19H,6-9,12-14,17H2,(H,26,29)
• InChIKey: ROAOTPXVVVAOLE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.212319
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.084403634
• LogD (pH = 7.4): 1.5828369
• Log P: 1.9827266
• 摩尔折射率: 115.3859 cm^3
• 极化性: 43.84295 Å^3
• 极化表面积: 84.15 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: 6
• 质子供体: 1
• Log P: 0.76
• LOG S: -2.81
• 极化表面积: 84.15 Å^2
• 可自由旋转的化学键: 8