[(3S,5R)-5-(hydroxymethyl)-1-[(2Z)-5-methyl-2-phenylhex-2-en-1-yl]piperidin-3-yl]methanol

• ChemBase编号: 445131
• 分子式: C20H31NO2
• 平均质量: 317.46564
• 单一同位素质量: 317.23547924
• SMILES: N1(C/C(=C\CC(C)C)/c2ccccc2)C[C@@H](C[C@@H](C1)CO)CO
• Canonical SMILES: OC[C@@H]1C[C@H](CO)CN(C1)C/C(=C\CC(C)C)/c1ccccc1
• InChI: InChI=1S/C20H31NO2/c1-16(2)8-9-20(19-6-4-3-5-7-19)13-21-11-17(14-22)10-18(12-21)15-23/h3-7,9,16-18,22-23H,8,10-15H2,1-2H3/b20-9+/t17-,18+
• InChIKey: HHXKHJVWBFJMKO-IKDQPVIKSA-N

名称和登记号

名称

• IUPAC标准名: [(3S,5R)-5-(hydroxymethyl)-1-[(2Z)-5-methyl-2-phenylhex-2-en-1-yl]piperidin-3-yl]methanol
• IUPAC传统名: [(3S,5R)-5-(hydroxymethyl)-1-[(2Z)-5-methyl-2-phenylhex-2-en-1-yl]piperidin-3-yl]methanol
• 别名: {(3R*,5S*)-1-[(2Z)-5-methyl-2-phenylhex-2-en-1-yl]piperidine-3,5-diyl}dimethanol

理论计算性质

JChem

• Acid pKa: 15.129813
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.21206734
• LogD (pH = 7.4): 1.5025516
• Log P: 2.7901773
• 摩尔折射率: 97.6969 cm^3
• 极化性: 38.003788 Å^3
• 极化表面积: 43.7 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.98
• LOG S: -3.05
• 极化表面积: 43.7 Å^2
• 可自由旋转的化学键: 7