[(3S,5R)-5-[(dimethylamino)methyl]-1-(1-phenylcyclopentanecarbonyl)piperidin-3-yl]methanol

• ChemBase编号: 685970
• 分子式: C21H32N2O2
• 平均质量: 344.49098
• 单一同位素质量: 344.24637827
• SMILES: N1(C(=O)C2(c3ccccc3)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)C1(CCCC1)c1ccccc1
• InChI: InChI=1S/C21H32N2O2/c1-22(2)13-17-12-18(16-24)15-23(14-17)20(25)21(10-6-7-11-21)19-8-4-3-5-9-19/h3-5,8-9,17-18,24H,6-7,10-16H2,1-2H3/t17-,18+/m1/s1
• InChIKey: MJGNYTCPEZRDGR-MSOLQXFVSA-N

名称和登记号

名称

• IUPAC标准名: [(3S,5R)-5-[(dimethylamino)methyl]-1-(1-phenylcyclopentanecarbonyl)piperidin-3-yl]methanol
• IUPAC传统名: [(3S,5R)-5-[(dimethylamino)methyl]-1-(1-phenylcyclopentanecarbonyl)piperidin-3-yl]methanol
• 别名: {(3S*,5R*)-5-[(dimethylamino)methyl]-1-[(1-phenylcyclopentyl)carbonyl]-3-piperidinyl}methanol

理论计算性质

JChem

• Acid pKa: 15.430076
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.1094836
• LogD (pH = 7.4): 0.17873845
• Log P: 2.27463
• 摩尔折射率: 101.9283 cm^3
• 极化性: 39.85123 Å^3
• 极化表面积: 43.78 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: 3
• 质子供体: 1
• Log P: 2.19
• LOG S: -3.58
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 5