(3R,4R)-1-[1-(2,3-dihydro-1H-inden-5-yl)piperidin-4-yl]-4-(4-methylpiperazin-1-yl)piperidin-3-ol

• ChemBase编号: 579013
• 分子式: C24H38N4O
• 平均质量: 398.58472
• 单一同位素质量: 398.30456186
• SMILES: N1(C[C@H]([C@H](N2CCN(CC2)C)CC1)O)C1CCN(c2cc3c(cc2)CCC3)CC1
• Canonical SMILES: CN1CCN(CC1)[C@@H]1CCN(C[C@H]1O)C1CCN(CC1)c1ccc2c(c1)CCC2
• InChI: InChI=1S/C24H38N4O/c1-25-13-15-27(16-14-25)23-9-12-28(18-24(23)29)21-7-10-26(11-8-21)22-6-5-19-3-2-4-20(19)17-22/h5-6,17,21,23-24,29H,2-4,7-16,18H2,1H3/t23-,24-/m1/s1
• InChIKey: PEBJSLAILAAEPF-DNQXCXABSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4R)-1-[1-(2,3-dihydro-1H-inden-5-yl)piperidin-4-yl]-4-(4-methylpiperazin-1-yl)piperidin-3-ol
• IUPAC传统名: (3R,4R)-1-[1-(2,3-dihydro-1H-inden-5-yl)piperidin-4-yl]-4-(4-methylpiperazin-1-yl)piperidin-3-ol
• 别名: (3R*,4R*)-1'-(2,3-dihydro-1H-inden-5-yl)-4-(4-methyl-1-piperazinyl)-1,4'-bipiperidin-3-ol

理论计算性质

JChem

• Acid pKa: 14.22345
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.3333287
• LogD (pH = 7.4): -0.21530059
• Log P: 2.2994123
• 摩尔折射率: 121.4172 cm^3
• 极化性: 46.759773 Å^3
• 极化表面积: 33.19 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.89
• LOG S: -2.36
• 极化表面积: 33.19 Å^2
• 可自由旋转的化学键: 3