(3R,4R)-4-(azepan-1-yl)-1-[(3,4-dimethylphenyl)methyl]piperidin-3-ol

• ChemBase编号: 394809
• 分子式: C20H32N2O
• 平均质量: 316.48088
• 单一同位素质量: 316.25146365
• SMILES: [C@@H]1([C@@H](CN(CC1)Cc1cc(c(cc1)C)C)O)N1CCCCCC1
• Canonical SMILES: O[C@@H]1CN(CC[C@H]1N1CCCCCC1)Cc1ccc(c(c1)C)C
• InChI: InChI=1S/C20H32N2O/c1-16-7-8-18(13-17(16)2)14-21-12-9-19(20(23)15-21)22-10-5-3-4-6-11-22/h7-8,13,19-20,23H,3-6,9-12,14-15H2,1-2H3/t19-,20-/m1/s1
• InChIKey: HSCBYBZWNNXQRQ-WOJBJXKFSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4R)-4-(azepan-1-yl)-1-[(3,4-dimethylphenyl)methyl]piperidin-3-ol
• IUPAC传统名: (3R,4R)-4-(azepan-1-yl)-1-[(3,4-dimethylphenyl)methyl]piperidin-3-ol
• 别名: (3R*,4R*)-4-(1-azepanyl)-1-(3,4-dimethylbenzyl)-3-piperidinol

理论计算性质

JChem

• Acid pKa: 14.224515
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.2396795
• LogD (pH = 7.4): 0.63001776
• Log P: 3.5729315
• 摩尔折射率: 97.9743 cm^3
• 极化性: 38.200264 Å^3
• 极化表面积: 26.71 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: 3
• 质子供体: 1
• Log P: 4.27
• LOG S: -2.51
• 极化表面积: 26.71 Å^2
• 可自由旋转的化学键: 3