(3R,4R)-4-(4-hydroxypiperidin-1-yl)-1-[(2-methylphenyl)methyl]piperidin-3-ol

• ChemBase编号: 840161
• 分子式: C18H28N2O2
• 平均质量: 304.42712
• 单一同位素质量: 304.21507815
• SMILES: N1([C@H]2[C@@H](CN(Cc3c(C)cccc3)CC2)O)CCC(CC1)O
• Canonical SMILES: OC1CCN(CC1)[C@@H]1CCN(C[C@H]1O)Cc1ccccc1C
• InChI: InChI=1S/C18H28N2O2/c1-14-4-2-3-5-15(14)12-19-9-8-17(18(22)13-19)20-10-6-16(21)7-11-20/h2-5,16-18,21-22H,6-13H2,1H3/t17-,18-/m1/s1
• InChIKey: BMHUYFJCVJAGLJ-QZTJIDSGSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4R)-4-(4-hydroxypiperidin-1-yl)-1-[(2-methylphenyl)methyl]piperidin-3-ol
• IUPAC传统名: (3R,4R)-4-(4-hydroxypiperidin-1-yl)-1-[(2-methylphenyl)methyl]piperidin-3-ol
• 别名: (3'R*,4'R*)-1'-(2-methylbenzyl)-1,4'-bipiperidine-3',4-diol

理论计算性质

JChem

• Acid pKa: 14.177903
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -3.6685066
• LogD (pH = 7.4): -1.0874238
• Log P: 1.082635
• 摩尔折射率: 89.9144 cm^3
• 极化性: 35.18607 Å^3
• 极化表面积: 46.94 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: 2
• Log P: 1.13
• LOG S: -0.97
• 极化表面积: 46.94 Å^2
• 可自由旋转的化学键: 3