1-[(3R,5S)-3-[(dimethylamino)methyl]-5-(hydroxymethyl)piperidin-1-yl]-2-(4-phenylphenyl)ethan-1-one

• ChemBase编号: 820546
• 分子式: C23H30N2O2
• 平均质量: 366.4965
• 单一同位素质量: 366.23072821
• SMILES: N1(C(=O)Cc2ccc(c3ccccc3)cc2)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)Cc1ccc(cc1)c1ccccc1
• InChI: InChI=1S/C23H30N2O2/c1-24(2)14-19-12-20(17-26)16-25(15-19)23(27)13-18-8-10-22(11-9-18)21-6-4-3-5-7-21/h3-11,19-20,26H,12-17H2,1-2H3/t19-,20+/m1/s1
• InChIKey: OUPDDXLMIBWKJL-UXHICEINSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3R,5S)-3-[(dimethylamino)methyl]-5-(hydroxymethyl)piperidin-1-yl]-2-(4-phenylphenyl)ethan-1-one
• IUPAC传统名: 1-[(3R,5S)-3-[(dimethylamino)methyl]-5-(hydroxymethyl)piperidin-1-yl]-2-(4-phenylphenyl)ethanone
• 别名: {(3S*,5R*)-1-(biphenyl-4-ylacetyl)-5-[(dimethylamino)methyl]piperidin-3-yl}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): -0.98666906
• LogD (pH = 7.4): 0.3015517
• Log P: 2.3974435
• 摩尔折射率: 110.5892 cm^3
• 极化性: 44.21171 Å^3
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.55
• LOG S: -4.37
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 6