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

• ChemBase编号: 446438
• 分子式: C23H32N4O3
• 平均质量: 412.52518
• 单一同位素质量: 412.2474409
• SMILES: N1(c2ncccc2)CCN([C@H]2[C@@H](CN(Cc3c(ccc(c3)OC)OC)CC2)O)CC1
• Canonical SMILES: COc1ccc(c(c1)CN1CC[C@H]([C@@H](C1)O)N1CCN(CC1)c1ccccn1)OC
• InChI: InChI=1S/C23H32N4O3/c1-29-19-6-7-22(30-2)18(15-19)16-25-10-8-20(21(28)17-25)26-11-13-27(14-12-26)23-5-3-4-9-24-23/h3-7,9,15,20-21,28H,8,10-14,16-17H2,1-2H3/t20-,21-/m1/s1
• InChIKey: SRYKMXGLFFXZSQ-NHCUHLMSSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.223227
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -1.3371266
• LogD (pH = 7.4): 1.0780135
• Log P: 2.0508363
• 摩尔折射率: 118.7805 cm^3
• 极化性: 45.82534 Å^3
• 极化表面积: 61.3 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.97
• LOG S: -2.4
• 极化表面积: 61.3 Å^2
• 可自由旋转的化学键: 4