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

• ChemBase编号: 376486
• 分子式: C27H34N4O
• 平均质量: 430.58506
• 单一同位素质量: 430.27326173
• SMILES: N1([C@H]2[C@@H](CN(CC2)Cc2nc3c(cc2)cccc3)O)CCN(CC1)CCc1ccccc1
• Canonical SMILES: O[C@@H]1CN(CC[C@H]1N1CCN(CC1)CCc1ccccc1)Cc1ccc2c(n1)cccc2
• InChI: InChI=1S/C27H34N4O/c32-27-21-30(20-24-11-10-23-8-4-5-9-25(23)28-24)15-13-26(27)31-18-16-29(17-19-31)14-12-22-6-2-1-3-7-22/h1-11,26-27,32H,12-21H2/t26-,27-/m1/s1
• InChIKey: ZVAHURGYTTVKPC-KAYWLYCHSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.223142
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.384887
• LogD (pH = 7.4): 1.9005929
• Log P: 3.3505344
• 摩尔折射率: 129.9657 cm^3
• 极化性: 52.394154 Å^3
• 极化表面积: 42.84 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.61
• LOG S: -2.46
• 极化表面积: 42.84 Å^2
• 可自由旋转的化学键: 6