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

• ChemBase编号: 471542
• 分子式: C23H31N3O3
• 平均质量: 397.51054
• 单一同位素质量: 397.23654187
• SMILES: c1(noc(c1)CN1CCC(Cc2ccccc2)CC1)C(=O)NCC1CCOCC1
• Canonical SMILES: O=C(c1noc(c1)CN1CCC(CC1)Cc1ccccc1)NCC1CCOCC1
• InChI: InChI=1S/C23H31N3O3/c27-23(24-16-20-8-12-28-13-9-20)22-15-21(29-25-22)17-26-10-6-19(7-11-26)14-18-4-2-1-3-5-18/h1-5,15,19-20H,6-14,16-17H2,(H,24,27)
• InChIKey: CTRCTXWBWKXKAG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.213639
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.72977346
• LogD (pH = 7.4): 2.39701
• Log P: 2.7969005
• 摩尔折射率: 114.2034 cm^3
• 极化性: 43.37298 Å^3
• 极化表面积: 67.6 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: 5
• 质子供体: 1
• Log P: 2.86
• LOG S: -4.48
• 极化表面积: 67.6 Å^2
• 可自由旋转的化学键: 7