(3R,4R)-1-(3-methoxypyrazin-2-yl)-4-(4-methylpiperazin-1-yl)piperidin-3-ol

• ChemBase编号: 598697
• 分子式: C15H25N5O2
• 平均质量: 307.3913
• 单一同位素质量: 307.20082507
• SMILES: N1(c2c(nccn2)OC)C[C@H]([C@H](N2CCN(CC2)C)CC1)O
• Canonical SMILES: COc1nccnc1N1CC[C@H]([C@@H](C1)O)N1CCN(CC1)C
• InChI: InChI=1S/C15H25N5O2/c1-18-7-9-19(10-8-18)12-3-6-20(11-13(12)21)14-15(22-2)17-5-4-16-14/h4-5,12-13,21H,3,6-11H2,1-2H3/t12-,13-/m1/s1
• InChIKey: NZHNJUDZMKOCJJ-CHWSQXEVSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4R)-1-(3-methoxypyrazin-2-yl)-4-(4-methylpiperazin-1-yl)piperidin-3-ol
• IUPAC传统名: (3R,4R)-1-(3-methoxypyrazin-2-yl)-4-(4-methylpiperazin-1-yl)piperidin-3-ol
• 别名: (3R*,4R*)-1-(3-methoxy-2-pyrazinyl)-4-(4-methyl-1-piperazinyl)-3-piperidinol

理论计算性质

JChem

• Acid pKa: 14.207
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -2.7979083
• LogD (pH = 7.4): -1.0232764
• Log P: -0.13918036
• 摩尔折射率: 85.8613 cm^3
• 极化性: 32.8455 Å^3
• 极化表面积: 64.96 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: -0.08
• LOG S: -0.37
• 极化表面积: 64.96 Å^2
• 可自由旋转的化学键: 3