2-{4-[(2E)-2-methyl-3-phenylprop-2-en-1-yl]-1-[1-(propan-2-yl)piperidin-4-yl]piperazin-2-yl}ethan-1-ol

• ChemBase编号: 687817
• 分子式: C24H39N3O
• 平均质量: 385.58596
• 单一同位素质量: 385.30931288
• SMILES: N1(C(CN(C/C(=C/c2ccccc2)/C)CC1)CCO)C1CCN(CC1)C(C)C
• Canonical SMILES: OCCC1CN(CCN1C1CCN(CC1)C(C)C)C/C(=C/c1ccccc1)/C
• InChI: InChI=1S/C24H39N3O/c1-20(2)26-12-9-23(10-13-26)27-15-14-25(19-24(27)11-16-28)18-21(3)17-22-7-5-4-6-8-22/h4-8,17,20,23-24,28H,9-16,18-19H2,1-3H3/b21-17+
• InChIKey: QSKZOQUYGOAFNE-HEHNFIMWSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[(2E)-2-methyl-3-phenylprop-2-en-1-yl]-1-[1-(propan-2-yl)piperidin-4-yl]piperazin-2-yl}ethan-1-ol
• IUPAC传统名: 2-[1-(1-isopropylpiperidin-4-yl)-4-[(2E)-2-methyl-3-phenylprop-2-en-1-yl]piperazin-2-yl]ethanol
• 别名: 2-{1-(1-isopropyl-4-piperidinyl)-4-[(2E)-2-methyl-3-phenyl-2-propen-1-yl]-2-piperazinyl}ethanol

理论计算性质

JChem

• Acid pKa: 15.921745
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.0099049
• LogD (pH = 7.4): -0.003925596
• Log P: 2.844853
• 摩尔折射率: 120.6978 cm^3
• 极化性: 47.109264 Å^3
• 极化表面积: 29.95 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: 4
• 质子供体: 1
• Log P: 2.45
• LOG S: -1.81
• 极化表面积: 29.95 Å^2
• 可自由旋转的化学键: 6