3-[(3R,4S)-4-(dimethylamino)-1-[2-(dimethylamino)benzoyl]piperidin-3-yl]propan-1-ol

• ChemBase编号: 543504
• 分子式: C19H31N3O2
• 平均质量: 333.46834
• 单一同位素质量: 333.24162725
• SMILES: C(=O)(c1c(N(C)C)cccc1)N1C[C@H]([C@H](CC1)N(C)C)CCCO
• Canonical SMILES: OCCC[C@@H]1CN(CC[C@@H]1N(C)C)C(=O)c1ccccc1N(C)C
• InChI: InChI=1S/C19H31N3O2/c1-20(2)17-11-12-22(14-15(17)8-7-13-23)19(24)16-9-5-6-10-18(16)21(3)4/h5-6,9-10,15,17,23H,7-8,11-14H2,1-4H3/t15-,17+/m1/s1
• InChIKey: FENQYGXWGSZLNA-WBVHZDCISA-N

名称和登记号

名称

• IUPAC标准名: 3-[(3R,4S)-4-(dimethylamino)-1-[2-(dimethylamino)benzoyl]piperidin-3-yl]propan-1-ol
• IUPAC传统名: 3-[(3R,4S)-4-(dimethylamino)-1-[2-(dimethylamino)benzoyl]piperidin-3-yl]propan-1-ol
• 别名: 3-{(3R*,4S*)-4-(dimethylamino)-1-[2-(dimethylamino)benzoyl]piperidin-3-yl}propan-1-ol

理论计算性质

JChem

• Acid pKa: 16.78565
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.1159682
• LogD (pH = 7.4): -1.1534958
• Log P: 1.3378705
• 摩尔折射率: 100.3566 cm^3
• 极化性: 37.815136 Å^3
• 极化表面积: 47.02 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: 0.24
• LOG S: -3.15
• 极化表面积: 47.02 Å^2
• 可自由旋转的化学键: 6