N-[(4-hydroxy-1-methylpiperidin-4-yl)methyl]-5-[(5,6,7,8-tetrahydronaphthalen-2-yloxy)methyl]-1,2-oxazole-3-carboxamide

• ChemBase编号: 827425
• 分子式: C22H29N3O4
• 平均质量: 399.48336
• 单一同位素质量: 399.21580642
• SMILES: c1(noc(c1)COc1cc2c(cc1)CCCC2)C(=O)NCC1(CCN(CC1)C)O
• Canonical SMILES: CN1CCC(CC1)(O)CNC(=O)c1noc(c1)COc1ccc2c(c1)CCCC2
• InChI: InChI=1S/C22H29N3O4/c1-25-10-8-22(27,9-11-25)15-23-21(26)20-13-19(29-24-20)14-28-18-7-6-16-4-2-3-5-17(16)12-18/h6-7,12-13,27H,2-5,8-11,14-15H2,1H3,(H,23,26)
• InChIKey: MBAZRQPPYKDPQM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(4-hydroxy-1-methylpiperidin-4-yl)methyl]-5-[(5,6,7,8-tetrahydronaphthalen-2-yloxy)methyl]-1,2-oxazole-3-carboxamide
• IUPAC传统名: N-[(4-hydroxy-1-methylpiperidin-4-yl)methyl]-5-[(5,6,7,8-tetrahydronaphthalen-2-yloxy)methyl]-1,2-oxazole-3-carboxamide
• 别名: N-[(4-hydroxy-1-methylpiperidin-4-yl)methyl]-5-[(5,6,7,8-tetrahydronaphthalen-2-yloxy)methyl]isoxazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 12.1435375
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.89585006
• LogD (pH = 7.4): 0.8514672
• Log P: 1.9974879
• 摩尔折射率: 111.1716 cm^3
• 极化性: 42.076366 Å^3
• 极化表面积: 87.83 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 1.52
• LOG S: -3.41
• 极化表面积: 87.83 Å^2
• 可自由旋转的化学键: 6