(3R,4R)-1-{[5-(methoxymethyl)furan-2-yl]methyl}-4-[4-(pyridin-2-yl)piperazin-1-yl]piperidin-3-ol

• ChemBase编号: 699201
• 分子式: C21H30N4O3
• 平均质量: 386.4879
• 单一同位素质量: 386.23179084
• SMILES: N1(c2ncccc2)CCN([C@H]2[C@@H](CN(Cc3oc(cc3)COC)CC2)O)CC1
• Canonical SMILES: COCc1ccc(o1)CN1CC[C@H]([C@@H](C1)O)N1CCN(CC1)c1ccccn1
• InChI: InChI=1S/C21H30N4O3/c1-27-16-18-6-5-17(28-18)14-23-9-7-19(20(26)15-23)24-10-12-25(13-11-24)21-4-2-3-8-22-21/h2-6,8,19-20,26H,7,9-16H2,1H3/t19-,20-/m1/s1
• InChIKey: XXWCMSXLKVUDBN-WOJBJXKFSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.223111
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.1977751
• LogD (pH = 7.4): 0.24559462
• Log P: 1.2222034
• 摩尔折射率: 109.6896 cm^3
• 极化性: 42.031097 Å^3
• 极化表面积: 65.21 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: 0.92
• LOG S: -2.08
• 极化表面积: 65.21 Å^2
• 可自由旋转的化学键: 5