(3R,4R)-1-[(2-chlorophenyl)methyl]-4-[4-(pyridin-2-yl)piperazin-1-yl]piperidin-3-ol

• ChemBase编号: 727800
• 分子式: C21H27ClN4O
• 平均质量: 386.91828
• 单一同位素质量: 386.18733918
• SMILES: N1(c2ncccc2)CCN([C@H]2[C@@H](CN(Cc3c(Cl)cccc3)CC2)O)CC1
• Canonical SMILES: O[C@@H]1CN(CC[C@H]1N1CCN(CC1)c1ccccn1)Cc1ccccc1Cl
• InChI: InChI=1S/C21H27ClN4O/c22-18-6-2-1-5-17(18)15-24-10-8-19(20(27)16-24)25-11-13-26(14-12-25)21-7-3-4-9-23-21/h1-7,9,19-20,27H,8,10-16H2/t19-,20-/m1/s1
• InChIKey: XWWNHEBTNIQBKG-WOJBJXKFSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4R)-1-[(2-chlorophenyl)methyl]-4-[4-(pyridin-2-yl)piperazin-1-yl]piperidin-3-ol
• IUPAC传统名: (3R,4R)-1-[(2-chlorophenyl)methyl]-4-[4-(pyridin-2-yl)piperazin-1-yl]piperidin-3-ol
• 别名: (3R*,4R*)-1-(2-chlorobenzyl)-4-[4-(2-pyridinyl)-1-piperazinyl]-3-piperidinol

理论计算性质

JChem

• Acid pKa: 14.223227
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.40661392
• LogD (pH = 7.4): 2.0004444
• Log P: 2.9702237
• 摩尔折射率: 110.6589 cm^3
• 极化性: 42.65653 Å^3
• 极化表面积: 42.84 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.68
• LOG S: -2.72
• 极化表面积: 42.84 Å^2
• 可自由旋转的化学键: 4