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

• ChemBase编号: 689739
• 分子式: C22H31N5O
• 平均质量: 381.51444
• 单一同位素质量: 381.25286064
• SMILES: c1(N2C[C@H]([C@H](N3CCN(CC3)CCc3ccccc3)CC2)O)nc(ccn1)C
• Canonical SMILES: O[C@@H]1CN(CC[C@H]1N1CCN(CC1)CCc1ccccc1)c1nccc(n1)C
• InChI: InChI=1S/C22H31N5O/c1-18-7-10-23-22(24-18)27-12-9-20(21(28)17-27)26-15-13-25(14-16-26)11-8-19-5-3-2-4-6-19/h2-7,10,20-21,28H,8-9,11-17H2,1H3/t20-,21-/m1/s1
• InChIKey: UUQKUOBYWZDTRL-NHCUHLMSSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4R)-1-(4-methylpyrimidin-2-yl)-4-[4-(2-phenylethyl)piperazin-1-yl]piperidin-3-ol
• IUPAC传统名: (3R,4R)-1-(4-methylpyrimidin-2-yl)-4-[4-(2-phenylethyl)piperazin-1-yl]piperidin-3-ol
• 别名: (3R*,4R*)-1-(4-methyl-2-pyrimidinyl)-4-[4-(2-phenylethyl)-1-piperazinyl]-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): -0.66692156
• LogD (pH = 7.4): 1.1104115
• Log P: 2.1647007
• 摩尔折射率: 113.6543 cm^3
• 极化性: 43.43583 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: 2.17
• LOG S: -2.83
• 极化表面积: 55.73 Å^2
• 可自由旋转的化学键: 5