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

• ChemBase编号: 706766
• 分子式: C23H33N3O2
• 平均质量: 383.52702
• 单一同位素质量: 383.25727731
• SMILES: N1(C(=O)C2=CCCC2)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=CCCC1
• InChI: InChI=1S/C23H33N3O2/c27-22-18-26(23(28)20-8-4-5-9-20)13-11-21(22)25-16-14-24(15-17-25)12-10-19-6-2-1-3-7-19/h1-3,6-8,21-22,27H,4-5,9-18H2/t21-,22-/m1/s1
• InChIKey: DGAMTRSYQGUDPU-FGZHOGPDSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4R)-1-(cyclopent-1-ene-1-carbonyl)-4-[4-(2-phenylethyl)piperazin-1-yl]piperidin-3-ol
• IUPAC传统名: (3R,4R)-1-(cyclopent-1-ene-1-carbonyl)-4-[4-(2-phenylethyl)piperazin-1-yl]piperidin-3-ol
• 别名: (3R*,4R*)-1-(1-cyclopenten-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): -0.7233415
• LogD (pH = 7.4): 1.0331244
• Log P: 2.1331503
• 摩尔折射率: 113.7023 cm^3
• 极化性: 44.017212 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: 1.89
• LOG S: -2.75
• 极化表面积: 47.02 Å^2
• 可自由旋转的化学键: 5