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

• ChemBase编号: 520979
• 分子式: C23H35N3O2
• 平均质量: 385.5429
• 单一同位素质量: 385.27292738
• SMILES: N1(C(=O)/C=C/C(C)C)C[C@H]([C@H](N2CCN(CC2)CCc2ccccc2)CC1)O
• Canonical SMILES: CC(/C=C/C(=O)N1CC[C@H]([C@@H](C1)O)N1CCN(CC1)CCc1ccccc1)C
• InChI: InChI=1S/C23H35N3O2/c1-19(2)8-9-23(28)26-13-11-21(22(27)18-26)25-16-14-24(15-17-25)12-10-20-6-4-3-5-7-20/h3-9,19,21-22,27H,10-18H2,1-2H3/b9-8+/t21-,22-/m1/s1
• InChIKey: QMNOEJSYZSHOLA-NNWNWJIHSA-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]-4-methylpent-2-en-1-one
• IUPAC传统名: (2E)-1-[(3R,4R)-3-hydroxy-4-[4-(2-phenylethyl)piperazin-1-yl]piperidin-1-yl]-4-methylpent-2-en-1-one
• 别名: (3R*,4R*)-1-[(2E)-4-methyl-2-pentenoyl]-4-[4-(2-phenylethyl)-1-piperazinyl]-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): -0.36814672
• LogD (pH = 7.4): 1.3883189
• Log P: 2.488345
• 摩尔折射率: 115.696 cm^3
• 极化性: 44.750084 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: 2.41
• LOG S: -3.31
• 极化表面积: 47.02 Å^2
• 可自由旋转的化学键: 5