1-[(3R,4S)-4-(dimethylamino)-3-(3-hydroxypropyl)piperidin-1-yl]-2-[4-(dimethylamino)phenyl]ethan-1-one

• ChemBase编号: 645987
• 分子式: C20H33N3O2
• 平均质量: 347.49492
• 单一同位素质量: 347.25727731
• SMILES: N1(C(=O)Cc2ccc(N(C)C)cc2)C[C@H]([C@H](CC1)N(C)C)CCCO
• Canonical SMILES: OCCC[C@@H]1CN(CC[C@@H]1N(C)C)C(=O)Cc1ccc(cc1)N(C)C
• InChI: InChI=1S/C20H33N3O2/c1-21(2)18-9-7-16(8-10-18)14-20(25)23-12-11-19(22(3)4)17(15-23)6-5-13-24/h7-10,17,19,24H,5-6,11-15H2,1-4H3/t17-,19+/m1/s1
• InChIKey: FOJBICADLUEKTB-MJGOQNOKSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3R,4S)-4-(dimethylamino)-3-(3-hydroxypropyl)piperidin-1-yl]-2-[4-(dimethylamino)phenyl]ethan-1-one
• IUPAC传统名: 1-[(3R,4S)-4-(dimethylamino)-3-(3-hydroxypropyl)piperidin-1-yl]-2-[4-(dimethylamino)phenyl]ethanone
• 别名: 3-((3R*,4S*)-4-(dimethylamino)-1-{[4-(dimethylamino)phenyl]acetyl}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): -2.2297795
• LogD (pH = 7.4): -1.1746646
• Log P: 1.3180358
• 摩尔折射率: 104.408 cm^3
• 极化性: 39.874207 Å^3
• 极化表面积: 47.02 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.43
• LOG S: -2.96
• 极化表面积: 47.02 Å^2
• 可自由旋转的化学键: 7