4-[(dimethylamino)methyl]-1-{[5-methyl-2-(naphthalen-2-yl)-1,3-oxazol-4-yl]methyl}piperidin-4-ol

• ChemBase编号: 480999
• 分子式: C23H29N3O2
• 平均质量: 379.49526
• 单一同位素质量: 379.22597718
• SMILES: n1c(c(oc1c1cc2c(cc1)cccc2)C)CN1CCC(CC1)(CN(C)C)O
• Canonical SMILES: CN(CC1(O)CCN(CC1)Cc1nc(oc1C)c1ccc2c(c1)cccc2)C
• InChI: InChI=1S/C23H29N3O2/c1-17-21(15-26-12-10-23(27,11-13-26)16-25(2)3)24-22(28-17)20-9-8-18-6-4-5-7-19(18)14-20/h4-9,14,27H,10-13,15-16H2,1-3H3
• InChIKey: KEVVORPVAWGPDA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(dimethylamino)methyl]-1-{[5-methyl-2-(naphthalen-2-yl)-1,3-oxazol-4-yl]methyl}piperidin-4-ol
• IUPAC传统名: 4-[(dimethylamino)methyl]-1-{[5-methyl-2-(naphthalen-2-yl)-1,3-oxazol-4-yl]methyl}piperidin-4-ol
• 别名: 4-[(dimethylamino)methyl]-1-{[5-methyl-2-(2-naphthyl)-1,3-oxazol-4-yl]methyl}piperidin-4-ol

理论计算性质

JChem

• Acid pKa: 14.331295
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.0014346
• LogD (pH = 7.4): -0.024768144
• Log P: 2.412287
• 摩尔折射率: 123.1224 cm^3
• 极化性: 45.425137 Å^3
• 极化表面积: 52.74 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: 5
• 质子供体: 1
• Log P: 2.87
• LOG S: -3.41
• 极化表面积: 52.74 Å^2
• 可自由旋转的化学键: 5