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

• ChemBase编号: 656951
• 分子式: C22H33N3O2
• 平均质量: 371.51632
• 单一同位素质量: 371.25727731
• SMILES: N1(C(=O)C2CCC2)C[C@H]([C@H](N2CCN(CC2)CCc2ccccc2)CC1)O
• Canonical SMILES: O[C@@H]1CN(CC[C@H]1N1CCN(CC1)CCc1ccccc1)C(=O)C1CCC1
• InChI: InChI=1S/C22H33N3O2/c26-21-17-25(22(27)19-7-4-8-19)12-10-20(21)24-15-13-23(14-16-24)11-9-18-5-2-1-3-6-18/h1-3,5-6,19-21,26H,4,7-17H2/t20-,21-/m1/s1
• InChIKey: OKVZDQDPENLJIV-NHCUHLMSSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4R)-1-cyclobutanecarbonyl-4-[4-(2-phenylethyl)piperazin-1-yl]piperidin-3-ol
• IUPAC传统名: (3R,4R)-1-cyclobutanecarbonyl-4-[4-(2-phenylethyl)piperazin-1-yl]piperidin-3-ol
• 别名: (3R*,4R*)-1-(cyclobutylcarbonyl)-4-[4-(2-phenylethyl)-1-piperazinyl]-3-piperidinol

理论计算性质

JChem

• Acid pKa: 14.204862
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.0073677
• LogD (pH = 7.4): 0.7510116
• Log P: 1.838194
• 摩尔折射率: 108.2254 cm^3
• 极化性: 42.413372 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: 0.82
• LOG S: -1.68
• 极化表面积: 47.02 Å^2
• 可自由旋转的化学键: 5