(3R,4R)-1-[(2E)-3-(4-methoxyphenyl)prop-2-en-1-yl]-3-methyl-4-(oxan-4-yl)piperidin-4-ol

• ChemBase编号: 408873
• 分子式: C21H31NO3
• 平均质量: 345.47574
• 单一同位素质量: 345.23039386
• SMILES: [C@]1([C@@H](CN(CC1)C/C=C/c1ccc(cc1)OC)C)(C1CCOCC1)O
• Canonical SMILES: COc1ccc(cc1)/C=C/CN1CC[C@@]([C@@H](C1)C)(O)C1CCOCC1
• InChI: InChI=1S/C21H31NO3/c1-17-16-22(12-3-4-18-5-7-20(24-2)8-6-18)13-11-21(17,23)19-9-14-25-15-10-19/h3-8,17,19,23H,9-16H2,1-2H3/b4-3+/t17-,21+/m1/s1
• InChIKey: ZUDPYLPIIKSCNQ-RSMHPUSESA-N

名称和登记号

名称

• IUPAC标准名: (3R,4R)-1-[(2E)-3-(4-methoxyphenyl)prop-2-en-1-yl]-3-methyl-4-(oxan-4-yl)piperidin-4-ol
• IUPAC传统名: (3R,4R)-1-[(2E)-3-(4-methoxyphenyl)prop-2-en-1-yl]-3-methyl-4-(oxan-4-yl)piperidin-4-ol
• 别名: (3R*,4R*)-1-[(2E)-3-(4-methoxyphenyl)-2-propen-1-yl]-3-methyl-4-(tetrahydro-2H-pyran-4-yl)-4-piperidinol

理论计算性质

JChem

• Acid pKa: 14.273055
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.408873
• LogD (pH = 7.4): 1.332267
• Log P: 2.5098257
• 摩尔折射率: 102.7063 cm^3
• 极化性: 39.844193 Å^3
• 极化表面积: 41.93 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: 2.51
• LOG S: -2.85
• 极化表面积: 41.93 Å^2
• 可自由旋转的化学键: 5