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

• ChemBase编号: 858368
• 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)CN1C[C@H]([C@H](CN(C)C)CC1)O
• Canonical SMILES: CN(C[C@@H]1CCN(C[C@H]1O)Cc1nc(oc1C)c1ccc2c(c1)cccc2)C
• InChI: InChI=1S/C23H29N3O2/c1-16-21(14-26-11-10-20(13-25(2)3)22(27)15-26)24-23(28-16)19-9-8-17-6-4-5-7-18(17)12-19/h4-9,12,20,22,27H,10-11,13-15H2,1-3H3/t20-,22+/m0/s1
• InChIKey: FPHSMZXFRHCJAP-RBBKRZOGSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.536942
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.868704
• LogD (pH = 7.4): 0.17406543
• Log P: 2.6058743
• 摩尔折射率: 123.0212 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: 3.1
• LOG S: -3.61
• 极化表面积: 52.74 Å^2
• 可自由旋转的化学键: 5