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

• ChemBase编号: 617639
• 分子式: C22H27N5O2
• 平均质量: 393.48208
• 单一同位素质量: 393.21647513
• SMILES: c1(noc(c1)CN1CCC(Cc2ccccc2)CC1)C(=O)NCc1n(ccn1)C
• Canonical SMILES: O=C(c1noc(c1)CN1CCC(CC1)Cc1ccccc1)NCc1nccn1C
• InChI: InChI=1S/C22H27N5O2/c1-26-12-9-23-21(26)15-24-22(28)20-14-19(29-25-20)16-27-10-7-18(8-11-27)13-17-5-3-2-4-6-17/h2-6,9,12,14,18H,7-8,10-11,13,15-16H2,1H3,(H,24,28)
• InChIKey: MSLHFYCDBURRQT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[(4-benzylpiperidin-1-yl)methyl]-N-[(1-methyl-1H-imidazol-2-yl)methyl]-1,2-oxazole-3-carboxamide
• IUPAC传统名: 5-[(4-benzylpiperidin-1-yl)methyl]-N-[(1-methylimidazol-2-yl)methyl]-1,2-oxazole-3-carboxamide
• 别名: 5-[(4-benzyl-1-piperidinyl)methyl]-N-[(1-methyl-1H-imidazol-2-yl)methyl]-3-isoxazolecarboxamide

理论计算性质

JChem

• Acid pKa: 12.136303
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.34082633
• LogD (pH = 7.4): 1.8602566
• Log P: 2.2779593
• 摩尔折射率: 112.701 cm^3
• 极化性: 42.37126 Å^3
• 极化表面积: 76.19 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: 1
• Log P: 2.42
• LOG S: -4.66
• 极化表面积: 76.19 Å^2
• 可自由旋转的化学键: 7