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

• ChemBase编号: 732244
• 分子式: C21H33N3O
• 平均质量: 343.50622
• 单一同位素质量: 343.26236269
• SMILES: N1(C[C@H]([C@H](N2CCN(CC2)CCc2ccccc2)CC1)O)C1CCC1
• Canonical SMILES: O[C@@H]1CN(CC[C@H]1N1CCN(CC1)CCc1ccccc1)C1CCC1
• InChI: InChI=1S/C21H33N3O/c25-21-17-24(19-7-4-8-19)12-10-20(21)23-15-13-22(14-16-23)11-9-18-5-2-1-3-6-18/h1-3,5-6,19-21,25H,4,7-17H2/t20-,21-/m1/s1
• InChIKey: FVNAZHSZNWPIAZ-NHCUHLMSSA-N

名称和登记号

名称

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

理论计算性质

JChem

• LogD (pH = 5.5): -3.5924206
• LogD (pH = 7.4): -0.33655968
• Log P: 2.297068
• 摩尔折射率: 103.7662 cm^3
• 极化性: 40.913727 Å^3
• 极化表面积: 29.95 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 14.223403
• 质子受体: 4
• 质子供体: 1

Provided by Chembridge

• Log P: 1.68
• LOG S: -1.39
• 极化表面积: 29.95 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 4
• 质子供体: 1