(3R,4R)-4-(azepan-1-yl)-1-[(2,4,5-trimethylphenyl)methyl]piperidin-3-ol

• ChemBase编号: 396541
• 分子式: C21H34N2O
• 平均质量: 330.50746
• 单一同位素质量: 330.26711372
• SMILES: N1(C[C@H]([C@H](N2CCCCCC2)CC1)O)Cc1cc(c(cc1C)C)C
• Canonical SMILES: O[C@@H]1CN(CC[C@H]1N1CCCCCC1)Cc1cc(C)c(cc1C)C
• InChI: InChI=1S/C21H34N2O/c1-16-12-18(3)19(13-17(16)2)14-22-11-8-20(21(24)15-22)23-9-6-4-5-7-10-23/h12-13,20-21,24H,4-11,14-15H2,1-3H3/t20-,21-/m1/s1
• InChIKey: KMKHLFDKIHJWDS-NHCUHLMSSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4R)-4-(azepan-1-yl)-1-[(2,4,5-trimethylphenyl)methyl]piperidin-3-ol
• IUPAC传统名: (3R,4R)-4-(azepan-1-yl)-1-[(2,4,5-trimethylphenyl)methyl]piperidin-3-ol
• 别名: (3R*,4R*)-4-(1-azepanyl)-1-(2,4,5-trimethylbenzyl)-3-piperidinol

理论计算性质

JChem

• Acid pKa: 14.224556
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.94807065
• LogD (pH = 7.4): 1.0737332
• Log P: 4.086353
• 摩尔折射率: 103.0155 cm^3
• 极化性: 39.966278 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: 4.72
• LOG S: -2.85
• 极化表面积: 26.71 Å^2
• 可自由旋转的化学键: 3