(3R,4R)-4-amino-1-[(2Z)-5-methyl-2-phenylhex-2-en-1-yl]piperidin-3-ol

• ChemBase编号: 685870
• 分子式: C18H28N2O
• 平均质量: 288.42772
• 单一同位素质量: 288.22016353
• SMILES: N1(C/C(=C\CC(C)C)/c2ccccc2)C[C@H]([C@@H](CC1)N)O
• Canonical SMILES: CC(C/C=C(/c1ccccc1)\CN1CC[C@H]([C@@H](C1)O)N)C
• InChI: InChI=1S/C18H28N2O/c1-14(2)8-9-16(15-6-4-3-5-7-15)12-20-11-10-17(19)18(21)13-20/h3-7,9,14,17-18,21H,8,10-13,19H2,1-2H3/b16-9+/t17-,18-/m1/s1
• InChIKey: MIGYULBJXHQNFP-AMNWKIMCSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4R)-4-amino-1-[(2Z)-5-methyl-2-phenylhex-2-en-1-yl]piperidin-3-ol
• IUPAC传统名: (3R,4R)-4-amino-1-[(2Z)-5-methyl-2-phenylhex-2-en-1-yl]piperidin-3-ol
• 别名: (3R*,4R*)-4-amino-1-[(2Z)-5-methyl-2-phenylhex-2-en-1-yl]piperidin-3-ol

理论计算性质

JChem

• Acid pKa: 14.238606
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -2.1243181
• LogD (pH = 7.4): 0.0064995
• Log P: 2.5209925
• 摩尔折射率: 89.4308 cm^3
• 极化性: 35.24922 Å^3
• 极化表面积: 49.49 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: 3
• 质子供体: 2
• Log P: 3.07
• LOG S: -2.92
• 极化表面积: 49.49 Å^2
• 可自由旋转的化学键: 5