N-{[1-(9H-fluoren-2-ylmethyl)piperidin-3-yl]methyl}-5-methyl-1,2-oxazole-3-carboxamide

• ChemBase编号: 318744
• 分子式: C25H27N3O2
• 平均质量: 401.50078
• 单一同位素质量: 401.21032712
• SMILES: c1(noc(c1)C)C(=O)NCC1CN(Cc2cc3c(c4c(C3)cccc4)cc2)CCC1
• Canonical SMILES: Cc1onc(c1)C(=O)NCC1CCCN(C1)Cc1ccc2c(c1)Cc1c2cccc1
• InChI: InChI=1S/C25H27N3O2/c1-17-11-24(27-30-17)25(29)26-14-19-5-4-10-28(16-19)15-18-8-9-23-21(12-18)13-20-6-2-3-7-22(20)23/h2-3,6-9,11-12,19H,4-5,10,13-16H2,1H3,(H,26,29)
• InChIKey: MWNIOYOIDADZJL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[1-(9H-fluoren-2-ylmethyl)piperidin-3-yl]methyl}-5-methyl-1,2-oxazole-3-carboxamide
• IUPAC传统名: N-{[1-(9H-fluoren-2-ylmethyl)piperidin-3-yl]methyl}-5-methyl-1,2-oxazole-3-carboxamide
• 别名: N-{[1-(9H-fluoren-2-ylmethyl)-3-piperidinyl]methyl}-5-methyl-3-isoxazolecarboxamide

理论计算性质

JChem

• Acid pKa: 12.430945
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.8729984
• LogD (pH = 7.4): 2.5129266
• Log P: 4.0167294
• 摩尔折射率: 119.8511 cm^3
• 极化性: 46.1898 Å^3
• 极化表面积: 58.37 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 4.31
• LOG S: -5.81
• 极化表面积: 58.37 Å^2
• 可自由旋转的化学键: 5