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

• ChemBase编号: 397728
• 分子式: C19H30N2O3
• 平均质量: 334.4531
• 单一同位素质量: 334.22564283
• SMILES: N1([C@H]2[C@@H](CN(CC2)Cc2cc(c(cc2)OC)C)O)CCC(CC1)O
• Canonical SMILES: COc1ccc(cc1C)CN1CC[C@H]([C@@H](C1)O)N1CCC(CC1)O
• InChI: InChI=1S/C19H30N2O3/c1-14-11-15(3-4-19(14)24-2)12-20-8-7-17(18(23)13-20)21-9-5-16(22)6-10-21/h3-4,11,16-18,22-23H,5-10,12-13H2,1-2H3/t17-,18-/m1/s1
• InChIKey: PWLXRUFAFFYDMO-QZTJIDSGSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.177871
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -3.4223626
• LogD (pH = 7.4): -1.0855258
• Log P: 0.9249638
• 摩尔折射率: 96.3776 cm^3
• 极化性: 37.698483 Å^3
• 极化表面积: 56.17 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: 2
• Log P: 1.1
• LOG S: -1.42
• 极化表面积: 56.17 Å^2
• 可自由旋转的化学键: 3