(3R,4R)-1-{[4-(2-hydroxyethoxy)phenyl]methyl}-3-methyl-4-(oxan-4-yl)piperidin-4-ol

• ChemBase编号: 733411
• 分子式: C20H31NO4
• 平均质量: 349.46444
• 单一同位素质量: 349.22530848
• SMILES: [C@]1([C@@H](CN(CC1)Cc1ccc(cc1)OCCO)C)(C1CCOCC1)O
• Canonical SMILES: OCCOc1ccc(cc1)CN1CC[C@@]([C@@H](C1)C)(O)C1CCOCC1
• InChI: InChI=1S/C20H31NO4/c1-16-14-21(9-8-20(16,23)18-6-11-24-12-7-18)15-17-2-4-19(5-3-17)25-13-10-22/h2-5,16,18,22-23H,6-15H2,1H3/t16-,20+/m1/s1
• InChIKey: GHGJKQONXNOTDJ-UZLBHIALSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4R)-1-{[4-(2-hydroxyethoxy)phenyl]methyl}-3-methyl-4-(oxan-4-yl)piperidin-4-ol
• IUPAC传统名: (3R,4R)-1-{[4-(2-hydroxyethoxy)phenyl]methyl}-3-methyl-4-(oxan-4-yl)piperidin-4-ol
• 别名: (3R*,4R*)-1-[4-(2-hydroxyethoxy)benzyl]-3-methyl-4-(tetrahydro-2H-pyran-4-yl)-4-piperidinol

理论计算性质

JChem

• Acid pKa: 14.213034
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.8284825
• LogD (pH = 7.4): -0.12875149
• Log P: 1.209808
• 摩尔折射率: 98.68 cm^3
• 极化性: 38.78299 Å^3
• 极化表面积: 62.16 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 0.79
• LOG S: -1.42
• 极化表面积: 62.16 Å^2
• 可自由旋转的化学键: 6