(3R,4S)-4-[ethyl({3-[2-(piperidin-1-yl)ethoxy]phenyl}methyl)amino]oxolan-3-ol

• ChemBase编号: 721550
• 分子式: C20H32N2O3
• 平均质量: 348.47968
• 单一同位素质量: 348.24129289
• SMILES: N([C@@H]1[C@@H](O)COC1)(Cc1cc(OCCN2CCCCC2)ccc1)CC
• Canonical SMILES: CCN([C@H]1COC[C@@H]1O)Cc1cccc(c1)OCCN1CCCCC1
• InChI: InChI=1S/C20H32N2O3/c1-2-22(19-15-24-16-20(19)23)14-17-7-6-8-18(13-17)25-12-11-21-9-4-3-5-10-21/h6-8,13,19-20,23H,2-5,9-12,14-16H2,1H3/t19-,20-/m0/s1
• InChIKey: ZOBADHZXCMRTFO-PMACEKPBSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.743908
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.503891
• LogD (pH = 7.4): -0.07873016
• Log P: 2.1937215
• 摩尔折射率: 100.6808 cm^3
• 极化性: 39.690098 Å^3
• 极化表面积: 45.17 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.63
• LOG S: -2.98
• 极化表面积: 45.17 Å^2
• 可自由旋转的化学键: 8