(3R,4R)-1-(cyclohex-1-ene-1-carbonyl)-4-[4-(2-phenylethyl)piperazin-1-yl]piperidin-3-ol

• ChemBase编号: 834874
• 分子式: C24H35N3O2
• 平均质量: 397.5536
• 单一同位素质量: 397.27292738
• SMILES: N1(C(=O)C2=CCCCC2)C[C@H]([C@H](N2CCN(CC2)CCc2ccccc2)CC1)O
• Canonical SMILES: O[C@@H]1CN(CC[C@H]1N1CCN(CC1)CCc1ccccc1)C(=O)C1=CCCCC1
• InChI: InChI=1S/C24H35N3O2/c28-23-19-27(24(29)21-9-5-2-6-10-21)14-12-22(23)26-17-15-25(16-18-26)13-11-20-7-3-1-4-8-20/h1,3-4,7-9,22-23,28H,2,5-6,10-19H2/t22-,23-/m1/s1
• InChIKey: UXIVZYXFBCJBNJ-DHIUTWEWSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4R)-1-(cyclohex-1-ene-1-carbonyl)-4-[4-(2-phenylethyl)piperazin-1-yl]piperidin-3-ol
• IUPAC传统名: (3R,4R)-1-(cyclohex-1-ene-1-carbonyl)-4-[4-(2-phenylethyl)piperazin-1-yl]piperidin-3-ol
• 别名: (3R*,4R*)-1-(1-cyclohexen-1-ylcarbonyl)-4-[4-(2-phenylethyl)-1-piperazinyl]-3-piperidinol

理论计算性质

JChem

• Acid pKa: 14.204274
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.27877334
• LogD (pH = 7.4): 1.4776931
• Log P: 2.577719
• 摩尔折射率: 118.3033 cm^3
• 极化性: 45.861023 Å^3
• 极化表面积: 47.02 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: 2.45
• LOG S: -3.17
• 极化表面积: 47.02 Å^2
• 可自由旋转的化学键: 5