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

• ChemBase编号: 595256
• 分子式: C22H33N3O2
• 平均质量: 371.51632
• 单一同位素质量: 371.25727731
• SMILES: N1(C(=O)CCC=C)C[C@H]([C@H](N2CCN(CC2)CCc2ccccc2)CC1)O
• Canonical SMILES: C=CCCC(=O)N1CC[C@H]([C@@H](C1)O)N1CCN(CC1)CCc1ccccc1
• InChI: InChI=1S/C22H33N3O2/c1-2-3-9-22(27)25-13-11-20(21(26)18-25)24-16-14-23(15-17-24)12-10-19-7-5-4-6-8-19/h2,4-8,20-21,26H,1,3,9-18H2/t20-,21-/m1/s1
• InChIKey: KZBDYZGGUIWHST-NHCUHLMSSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.204876
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.94604737
• LogD (pH = 7.4): 0.81233186
• Log P: 1.8995143
• 摩尔折射率: 110.0982 cm^3
• 极化性: 42.906006 Å^3
• 极化表面积: 47.02 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: 1.01
• LOG S: -1.79
• 极化表面积: 47.02 Å^2
• 可自由旋转的化学键: 7