(2E)-1-[(3R,4R)-3-hydroxy-4-[4-(2-phenylethyl)piperazin-1-yl]piperidin-1-yl]-3-phenylprop-2-en-1-one

• ChemBase编号: 315686
• 分子式: C26H33N3O2
• 平均质量: 419.55912
• 单一同位素质量: 419.25727731
• SMILES: N1(C(=O)/C=C/c2ccccc2)C[C@H]([C@H](N2CCN(CC2)CCc2ccccc2)CC1)O
• Canonical SMILES: O[C@@H]1CN(CC[C@H]1N1CCN(CC1)CCc1ccccc1)C(=O)/C=C/c1ccccc1
• InChI: InChI=1S/C26H33N3O2/c30-25-21-29(26(31)12-11-22-7-3-1-4-8-22)16-14-24(25)28-19-17-27(18-20-28)15-13-23-9-5-2-6-10-23/h1-12,24-25,30H,13-21H2/b12-11+/t24-,25-/m1/s1
• InChIKey: UYHUBDXQYVWXPY-ZJVFBWDJSA-N

名称和登记号

名称

• IUPAC标准名: (2E)-1-[(3R,4R)-3-hydroxy-4-[4-(2-phenylethyl)piperazin-1-yl]piperidin-1-yl]-3-phenylprop-2-en-1-one
• IUPAC传统名: (2E)-1-[(3R,4R)-3-hydroxy-4-[4-(2-phenylethyl)piperazin-1-yl]piperidin-1-yl]-3-phenylprop-2-en-1-one
• 别名: (3R*,4R*)-4-[4-(2-phenylethyl)-1-piperazinyl]-1-[(2E)-3-phenyl-2-propenoyl]-3-piperidinol

理论计算性质

JChem

• Acid pKa: 14.2042885
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.116770074
• LogD (pH = 7.4): 1.8732351
• Log P: 2.973261
• 摩尔折射率: 126.6414 cm^3
• 极化性: 48.907436 Å^3
• 极化表面积: 47.02 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: 4
• 质子供体: 1
• Log P: 2.56
• LOG S: -3.63
• 极化表面积: 47.02 Å^2
• 可自由旋转的化学键: 6