(3R,4S)-4-[({2,4-dimethyl-5-[(4-methylpiperidin-1-yl)methyl]phenyl}methyl)(methyl)amino]oxolan-3-ol

• ChemBase编号: 458826
• 分子式: C21H34N2O2
• 平均质量: 346.50686
• 单一同位素质量: 346.26202834
• SMILES: N([C@@H]1[C@@H](O)COC1)(Cc1cc(c(cc1C)C)CN1CCC(CC1)C)C
• Canonical SMILES: CC1CCN(CC1)Cc1cc(CN([C@H]2COC[C@@H]2O)C)c(cc1C)C
• InChI: InChI=1S/C21H34N2O2/c1-15-5-7-23(8-6-15)12-19-10-18(16(2)9-17(19)3)11-22(4)20-13-25-14-21(20)24/h9-10,15,20-21,24H,5-8,11-14H2,1-4H3/t20-,21-/m0/s1
• InChIKey: JYEUHOULWJNQRX-SFTDATJTSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4S)-4-[({2,4-dimethyl-5-[(4-methylpiperidin-1-yl)methyl]phenyl}methyl)(methyl)amino]oxolan-3-ol
• IUPAC传统名: (3R,4S)-4-[({2,4-dimethyl-5-[(4-methylpiperidin-1-yl)methyl]phenyl}methyl)(methyl)amino]oxolan-3-ol
• 别名: (3R*,4S*)-4-[{2,4-dimethyl-5-[(4-methylpiperidin-1-yl)methyl]benzyl}(methyl)amino]tetrahydrofuran-3-ol

理论计算性质

JChem

• Acid pKa: 13.744376
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.4565647
• LogD (pH = 7.4): 0.59356433
• Log P: 3.231199
• 摩尔折射率: 104.6236 cm^3
• 极化性: 40.709194 Å^3
• 极化表面积: 35.94 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: 3.13
• LOG S: -3.39
• 极化表面积: 35.94 Å^2
• 可自由旋转的化学键: 5