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

• ChemBase编号: 351818
• 分子式: C22H35N3O2
• 平均质量: 373.5322
• 单一同位素质量: 373.27292738
• SMILES: N1(C[C@H]([C@H](N2CCN(CC2)CCc2ccccc2)CC1)O)C1CCOCC1
• Canonical SMILES: O[C@@H]1CN(CC[C@H]1N1CCN(CC1)CCc1ccccc1)C1CCOCC1
• InChI: InChI=1S/C22H35N3O2/c26-22-18-25(20-8-16-27-17-9-20)11-7-21(22)24-14-12-23(13-15-24)10-6-19-4-2-1-3-5-19/h1-5,20-22,26H,6-18H2/t21-,22-/m1/s1
• InChIKey: IXYUHMYKDWZKTE-FGZHOGPDSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.223485
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -4.6495476
• LogD (pH = 7.4): -1.5732125
• Log P: 1.3481209
• 摩尔折射率: 110.4295 cm^3
• 极化性: 43.430656 Å^3
• 极化表面积: 39.18 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: 5
• 质子供体: 1
• Log P: 0.39
• LOG S: -0.86
• 极化表面积: 39.18 Å^2
• 可自由旋转的化学键: 5