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

• ChemBase编号: 442891
• 分子式: C24H35N3O3
• 平均质量: 413.553
• 单一同位素质量: 413.267842
• SMILES: N1([C@H]2[C@@H](CN(Cc3oc(cc3)COC)CC2)O)CCN(CC1)CCc1ccccc1
• Canonical SMILES: COCc1ccc(o1)CN1CC[C@H]([C@@H](C1)O)N1CCN(CC1)CCc1ccccc1
• InChI: InChI=1S/C24H35N3O3/c1-29-19-22-8-7-21(30-22)17-26-12-10-23(24(28)18-26)27-15-13-25(14-16-27)11-9-20-5-3-2-4-6-20/h2-8,23-24,28H,9-19H2,1H3/t23-,24-/m1/s1
• InChIKey: XKZAJSHABADSBZ-DNQXCXABSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 可自由旋转的化学键: 8
• 里宾斯基五规则: true
• Acid pKa: 14.223115
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.0415676
• LogD (pH = 7.4): 0.3641655
• Log P: 1.9674324
• 摩尔折射率: 120.4021 cm^3
• 极化性: 46.91973 Å^3
• 极化表面积: 52.32 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 7
• 质子受体: 6
• 质子供体: 1
• Log P: 1.67
• LOG S: -1.31
• 极化表面积: 52.32 Å^2