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

• ChemBase编号: 343660
• 分子式: C22H32N6O
• 平均质量: 396.52908
• 单一同位素质量: 396.26375967
• SMILES: n1c(c(nc(c1C)C)C)CN1C[C@H]([C@H](N2CCN(c3ncccc3)CC2)CC1)O
• Canonical SMILES: O[C@@H]1CN(CC[C@H]1N1CCN(CC1)c1ccccn1)Cc1nc(C)c(nc1C)C
• InChI: InChI=1S/C22H32N6O/c1-16-17(2)25-19(18(3)24-16)14-26-9-7-20(21(29)15-26)27-10-12-28(13-11-27)22-6-4-5-8-23-22/h4-6,8,20-21,29H,7,9-15H2,1-3H3/t20-,21-/m1/s1
• InChIKey: MAXGBOVPJNELHT-NHCUHLMSSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4R)-4-[4-(pyridin-2-yl)piperazin-1-yl]-1-[(trimethylpyrazin-2-yl)methyl]piperidin-3-ol
• IUPAC传统名: (3R,4R)-4-[4-(pyridin-2-yl)piperazin-1-yl]-1-[(trimethylpyrazin-2-yl)methyl]piperidin-3-ol
• 别名: (3R*,4R*)-4-[4-(2-pyridinyl)-1-piperazinyl]-1-[(3,5,6-trimethyl-2-pyrazinyl)methyl]-3-piperidinol

理论计算性质

JChem

• Acid pKa: 14.223134
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -2.55488
• LogD (pH = 7.4): -0.4164703
• Log P: 0.40641648
• 摩尔折射率: 114.7926 cm^3
• 极化性: 44.294464 Å^3
• 极化表面积: 68.62 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: 6
• 质子供体: 1
• Log P: 0.91
• LOG S: -3.07
• 极化表面积: 68.62 Å^2
• 可自由旋转的化学键: 4