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

• ChemBase编号: 367230
• 分子式: C22H33N3O2
• 平均质量: 371.51632
• 单一同位素质量: 371.25727731
• SMILES: N1(C(=O)C=C(C)C)C[C@H]([C@H](N2CCN(CC2)CCc2ccccc2)CC1)O
• Canonical SMILES: CC(=CC(=O)N1CC[C@H]([C@@H](C1)O)N1CCN(CC1)CCc1ccccc1)C
• InChI: InChI=1S/C22H33N3O2/c1-18(2)16-22(27)25-11-9-20(21(26)17-25)24-14-12-23(13-15-24)10-8-19-6-4-3-5-7-19/h3-7,16,20-21,26H,8-15,17H2,1-2H3/t20-,21-/m1/s1
• InChIKey: BCPMLSHXOQAZJF-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]-3-methylbut-2-en-1-one
• IUPAC传统名: 1-[(3R,4R)-3-hydroxy-4-[4-(2-phenylethyl)piperazin-1-yl]piperidin-1-yl]-3-methylbut-2-en-1-one
• 别名: (3R*,4R*)-1-(3-methyl-2-butenoyl)-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): -0.85637295
• LogD (pH = 7.4): 0.9000924
• Log P: 2.0001185
• 摩尔折射率: 110.8284 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: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.88
• LOG S: -2.63
• 极化表面积: 47.02 Å^2
• 可自由旋转的化学键: 5