[(3R,5R)-5-[(dimethylamino)methyl]-1-[2-(1H-imidazol-2-yl)benzoyl]piperidin-3-yl]methanol

• ChemBase编号: 741141
• 分子式: C19H26N4O2
• 平均质量: 342.43534
• 单一同位素质量: 342.20557609
• SMILES: N1(C(=O)c2c(c3ncc[nH]3)cccc2)C[C@H](C[C@H](C1)CO)CN(C)C
• Canonical SMILES: OC[C@@H]1C[C@H](CN(C)C)CN(C1)C(=O)c1ccccc1c1ncc[nH]1
• InChI: InChI=1S/C19H26N4O2/c1-22(2)10-14-9-15(13-24)12-23(11-14)19(25)17-6-4-3-5-16(17)18-20-7-8-21-18/h3-8,14-15,24H,9-13H2,1-2H3,(H,20,21)/t14-,15-/m1/s1
• InChIKey: CTUHVQQSCVZHAA-HUUCEWRRSA-N

名称和登记号

名称

• IUPAC标准名: [(3R,5R)-5-[(dimethylamino)methyl]-1-[2-(1H-imidazol-2-yl)benzoyl]piperidin-3-yl]methanol
• IUPAC传统名: [(3R,5R)-5-[(dimethylamino)methyl]-1-[2-(1H-imidazol-2-yl)benzoyl]piperidin-3-yl]methanol
• 别名: {(3R*,5R*)-5-[(dimethylamino)methyl]-1-[2-(1H-imidazol-2-yl)benzoyl]piperidin-3-yl}methanol

理论计算性质

JChem

• Acid pKa: 12.35476
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -3.273385
• LogD (pH = 7.4): -1.4384714
• Log P: 0.676353
• 摩尔折射率: 109.458 cm^3
• 极化性: 38.233932 Å^3
• 极化表面积: 72.46 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: -1.1
• LOG S: -2.12
• 极化表面积: 72.46 Å^2
• 可自由旋转的化学键: 5