(3R,4R)-1-[1-(4-methoxyphenyl)piperidin-4-yl]-4-(4-methylpiperazin-1-yl)piperidin-3-ol

• ChemBase编号: 829158
• 分子式: C22H36N4O2
• 平均质量: 388.54684
• 单一同位素质量: 388.28382641
• SMILES: N1(C[C@H]([C@H](N2CCN(CC2)C)CC1)O)C1CCN(c2ccc(cc2)OC)CC1
• Canonical SMILES: COc1ccc(cc1)N1CCC(CC1)N1CC[C@H]([C@@H](C1)O)N1CCN(CC1)C
• InChI: InChI=1S/C22H36N4O2/c1-23-13-15-25(16-14-23)21-9-12-26(17-22(21)27)19-7-10-24(11-8-19)18-3-5-20(28-2)6-4-18/h3-6,19,21-22,27H,7-17H2,1-2H3/t21-,22-/m1/s1
• InChIKey: HYDJUARORQKLOF-FGZHOGPDSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4R)-1-[1-(4-methoxyphenyl)piperidin-4-yl]-4-(4-methylpiperazin-1-yl)piperidin-3-ol
• IUPAC传统名: (3R,4R)-1-[1-(4-methoxyphenyl)piperidin-4-yl]-4-(4-methylpiperazin-1-yl)piperidin-3-ol
• 别名: (3R*,4R*)-1'-(4-methoxyphenyl)-4-(4-methyl-1-piperazinyl)-1,4'-bipiperidin-3-ol

理论计算性质

JChem

• Acid pKa: 14.22344
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -4.4940834
• LogD (pH = 7.4): -1.3506557
• Log P: 1.1340556
• 摩尔折射率: 114.9992 cm^3
• 极化性: 44.625076 Å^3
• 极化表面积: 42.42 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.99
• LOG S: -1.04
• 极化表面积: 42.42 Å^2
• 可自由旋转的化学键: 3