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

• ChemBase编号: 335164
• 分子式: C21H29N5O
• 平均质量: 367.48786
• 单一同位素质量: 367.23721057
• SMILES: N1(c2ncccn2)C[C@H]([C@H](N2CCN(CC2)CCc2ccccc2)CC1)O
• Canonical SMILES: O[C@@H]1CN(CC[C@H]1N1CCN(CC1)CCc1ccccc1)c1ncccn1
• InChI: InChI=1S/C21H29N5O/c27-20-17-26(21-22-9-4-10-23-21)12-8-19(20)25-15-13-24(14-16-25)11-7-18-5-2-1-3-6-18/h1-6,9-10,19-20,27H,7-8,11-17H2/t19-,20-/m1/s1
• InChIKey: UYJSJRQPRYJZAP-WOJBJXKFSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.204446
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.784019
• LogD (pH = 7.4): 0.9807842
• Log P: 2.0333307
• 摩尔折射率: 109.0628 cm^3
• 极化性: 41.67126 Å^3
• 极化表面积: 55.73 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: 1.71
• LOG S: -2.33
• 极化表面积: 55.73 Å^2
• 可自由旋转的化学键: 5