(3S,4S)-4-({[(2-phenylphenyl)methyl]amino}methyl)piperidin-3-ol

• ChemBase编号: 457169
• 分子式: C19H24N2O
• 平均质量: 296.40666
• 单一同位素质量: 296.1888634
• SMILES: c1(c(CNC[C@H]2[C@H](O)CNCC2)cccc1)c1ccccc1
• Canonical SMILES: O[C@@H]1CNCC[C@H]1CNCc1ccccc1c1ccccc1
• InChI: InChI=1S/C19H24N2O/c22-19-14-20-11-10-17(19)13-21-12-16-8-4-5-9-18(16)15-6-2-1-3-7-15/h1-9,17,19-22H,10-14H2/t17-,19+/m0/s1
• InChIKey: HHVPTWFAUCMJSK-PKOBYXMFSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4S)-4-({[(2-phenylphenyl)methyl]amino}methyl)piperidin-3-ol
• IUPAC传统名: (3S,4S)-4-({[(2-phenylphenyl)methyl]amino}methyl)piperidin-3-ol
• 别名: (3S*,4S*)-4-{[(biphenyl-2-ylmethyl)amino]methyl}piperidin-3-ol

理论计算性质

JChem

• Acid pKa: 14.547205
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): -4.160989
• LogD (pH = 7.4): -2.460743
• Log P: 2.2498322
• 摩尔折射率: 90.6793 cm^3
• 极化性: 37.22253 Å^3
• 极化表面积: 44.29 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: 3
• Log P: 2.48
• LOG S: -2.47
• 极化表面积: 44.29 Å^2
• 可自由旋转的化学键: 5