(3R,4R)-1-[(2-hydroxy-5-methoxyphenyl)methyl]-4-[4-(pyridin-2-yl)piperazin-1-yl]piperidin-3-ol

• ChemBase编号: 378322
• 分子式: C22H30N4O3
• 平均质量: 398.4986
• 单一同位素质量: 398.23179084
• SMILES: N1(c2ncccc2)CCN([C@H]2[C@@H](CN(Cc3c(ccc(c3)OC)O)CC2)O)CC1
• Canonical SMILES: COc1ccc(c(c1)CN1CC[C@H]([C@@H](C1)O)N1CCN(CC1)c1ccccn1)O
• InChI: InChI=1S/C22H30N4O3/c1-29-18-5-6-20(27)17(14-18)15-24-9-7-19(21(28)16-24)25-10-12-26(13-11-25)22-4-2-3-8-23-22/h2-6,8,14,19,21,27-28H,7,9-13,15-16H2,1H3/t19-,21-/m1/s1
• InChIKey: AHNJVDMVVRBJBK-TZIWHRDSSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.532609
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -2.1603785
• LogD (pH = 7.4): 0.3844164
• Log P: 1.3525481
• 摩尔折射率: 114.2982 cm^3
• 极化性: 43.912334 Å^3
• 极化表面积: 72.3 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: 6
• 质子供体: 2
• Log P: 1.35
• LOG S: -2.28
• 极化表面积: 72.3 Å^2
• 可自由旋转的化学键: 4