3-[(3R,4S)-4-(dimethylamino)-1-(3-phenylbenzoyl)piperidin-3-yl]propan-1-ol

• ChemBase编号: 343747
• 分子式: C23H30N2O2
• 平均质量: 366.4965
• 单一同位素质量: 366.23072821
• SMILES: N1(C(=O)c2cc(c3ccccc3)ccc2)C[C@H]([C@H](CC1)N(C)C)CCCO
• Canonical SMILES: OCCC[C@@H]1CN(CC[C@@H]1N(C)C)C(=O)c1cccc(c1)c1ccccc1
• InChI: InChI=1S/C23H30N2O2/c1-24(2)22-13-14-25(17-21(22)12-7-15-26)23(27)20-11-6-10-19(16-20)18-8-4-3-5-9-18/h3-6,8-11,16,21-22,26H,7,12-15,17H2,1-2H3/t21-,22+/m1/s1
• InChIKey: IILFPLSNSCEQMJ-YADHBBJMSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(3R,4S)-4-(dimethylamino)-1-(3-phenylbenzoyl)piperidin-3-yl]propan-1-ol
• IUPAC传统名: 3-[(3R,4S)-4-(dimethylamino)-1-(3-phenylbenzoyl)piperidin-3-yl]propan-1-ol
• 别名: 3-[(3R*,4S*)-1-(biphenyl-3-ylcarbonyl)-4-(dimethylamino)piperidin-3-yl]propan-1-ol

理论计算性质

JChem

• Acid pKa: 16.78565
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.5764516
• LogD (pH = 7.4): 0.38568988
• Log P: 2.877052
• 摩尔折射率: 111.0642 cm^3
• 极化性: 43.988804 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: 2.08
• LOG S: -3.65
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 6