(3S,4S)-1-[2-methyl-2-(morpholin-4-yl)propyl]-4-(naphthalen-2-yl)piperidin-3-ol

• ChemBase编号: 350232
• 分子式: C23H32N2O2
• 平均质量: 368.51238
• 单一同位素质量: 368.24637827
• SMILES: N1(CC(N2CCOCC2)(C)C)C[C@H]([C@H](c2cc3c(cc2)cccc3)CC1)O
• Canonical SMILES: O[C@@H]1CN(CC[C@H]1c1ccc2c(c1)cccc2)CC(N1CCOCC1)(C)C
• InChI: InChI=1S/C23H32N2O2/c1-23(2,25-11-13-27-14-12-25)17-24-10-9-21(22(26)16-24)20-8-7-18-5-3-4-6-19(18)15-20/h3-8,15,21-22,26H,9-14,16-17H2,1-2H3/t21-,22+/m0/s1
• InChIKey: HHCUHRQNVLZLJW-FCHUYYIVSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4S)-1-[2-methyl-2-(morpholin-4-yl)propyl]-4-(naphthalen-2-yl)piperidin-3-ol
• IUPAC传统名: (3S,4S)-1-[2-methyl-2-(morpholin-4-yl)propyl]-4-(naphthalen-2-yl)piperidin-3-ol
• 别名: (3S*,4S*)-1-(2-methyl-2-morpholin-4-ylpropyl)-4-(2-naphthyl)piperidin-3-ol

理论计算性质

JChem

• Acid pKa: 14.46482
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.46636355
• LogD (pH = 7.4): 0.83541954
• Log P: 2.9511814
• 摩尔折射率: 110.659 cm^3
• 极化性: 44.6578 Å^3
• 极化表面积: 35.94 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.09
• LOG S: -3.52
• 极化表面积: 35.94 Å^2
• 可自由旋转的化学键: 4