(3R,4R)-1-{[3-(hydroxymethyl)-4-(propan-2-yloxy)phenyl]methyl}-4-[4-(pyridin-2-yl)piperazin-1-yl]piperidin-3-ol

• ChemBase编号: 487138
• 分子式: C25H36N4O3
• 平均质量: 440.57834
• 单一同位素质量: 440.27874103
• SMILES: N1(c2ncccc2)CCN([C@H]2[C@@H](CN(CC2)Cc2cc(c(OC(C)C)cc2)CO)O)CC1
• Canonical SMILES: OCc1cc(ccc1OC(C)C)CN1CC[C@H]([C@@H](C1)O)N1CCN(CC1)c1ccccn1
• InChI: InChI=1S/C25H36N4O3/c1-19(2)32-24-7-6-20(15-21(24)18-30)16-27-10-8-22(23(31)17-27)28-11-13-29(14-12-28)25-5-3-4-9-26-25/h3-7,9,15,19,22-23,30-31H,8,10-14,16-18H2,1-2H3/t22-,23-/m1/s1
• InChIKey: UCYPTMAMDMYTHH-DHIUTWEWSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4R)-1-{[3-(hydroxymethyl)-4-(propan-2-yloxy)phenyl]methyl}-4-[4-(pyridin-2-yl)piperazin-1-yl]piperidin-3-ol
• IUPAC传统名: (3R,4R)-1-{[3-(hydroxymethyl)-4-isopropoxyphenyl]methyl}-4-[4-(pyridin-2-yl)piperazin-1-yl]piperidin-3-ol
• 别名: (3R*,4R*)-1-[3-(hydroxymethyl)-4-isopropoxybenzyl]-4-[4-(2-pyridinyl)-1-piperazinyl]-3-piperidinol

理论计算性质

JChem

• Acid pKa: 14.090944
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -1.4359874
• LogD (pH = 7.4): 1.0936731
• Log P: 2.214541
• 摩尔折射率: 128.3006 cm^3
• 极化性: 49.4469 Å^3
• 极化表面积: 72.3 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 1.68
• LOG S: -3.17
• 极化表面积: 72.3 Å^2
• 可自由旋转的化学键: 6