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

• ChemBase编号: 837177
• 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)N(Cc1nccnc1)C
• Canonical SMILES: CN(C(=O)c1noc(c1)CN1CCC(CC1)Cc1ccccc1)Cc1cnccn1
• InChI: InChI=1S/C23H27N5O2/c1-27(16-20-15-24-9-10-25-20)23(29)22-14-21(30-26-22)17-28-11-7-19(8-12-28)13-18-5-3-2-4-6-18/h2-6,9-10,14-15,19H,7-8,11-13,16-17H2,1H3
• InChIKey: RXOHVKOWCOHRIX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.09689553
• LogD (pH = 7.4): 1.5700381
• Log P: 1.9693899
• 摩尔折射率: 115.5832 cm^3
• 极化性: 43.84147 Å^3
• 极化表面积: 75.36 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: 0.1
• LOG S: -3.55
• 极化表面积: 75.36 Å^2
• 可自由旋转的化学键: 7