(3R,4R)-4-[4-(2-phenylethyl)piperazin-1-yl]-1-(3,3,5,5-tetramethylcyclohexyl)piperidin-3-ol

• ChemBase编号: 622295
• 分子式: C27H45N3O
• 平均质量: 427.6657
• 单一同位素质量: 427.35626308
• SMILES: N1(C2CC(CC(C2)(C)C)(C)C)C[C@H]([C@H](N2CCN(CC2)CCc2ccccc2)CC1)O
• Canonical SMILES: O[C@@H]1CN(CC[C@H]1N1CCN(CC1)CCc1ccccc1)C1CC(C)(C)CC(C1)(C)C
• InChI: InChI=1S/C27H45N3O/c1-26(2)18-23(19-27(3,4)21-26)30-13-11-24(25(31)20-30)29-16-14-28(15-17-29)12-10-22-8-6-5-7-9-22/h5-9,23-25,31H,10-21H2,1-4H3/t24-,25-/m1/s1
• InChIKey: PNNQOCJDQGQCRI-JWQCQUIFSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4R)-4-[4-(2-phenylethyl)piperazin-1-yl]-1-(3,3,5,5-tetramethylcyclohexyl)piperidin-3-ol
• IUPAC传统名: (3R,4R)-4-[4-(2-phenylethyl)piperazin-1-yl]-1-(3,3,5,5-tetramethylcyclohexyl)piperidin-3-ol
• 别名: (3R*,4R*)-4-[4-(2-phenylethyl)-1-piperazinyl]-1-(3,3,5,5-tetramethylcyclohexyl)-3-piperidinol

理论计算性质

JChem

• Acid pKa: 14.22566
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.7686445
• LogD (pH = 7.4): 0.469474
• Log P: 4.3603377
• 摩尔折射率: 131.0156 cm^3
• 极化性: 51.988487 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

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 5.0
• LOG S: -3.41
• 极化表面积: 29.95 Å^2
• 可自由旋转的化学键: 5