1-[(3R,5S)-3-[(dimethylamino)methyl]-5-(hydroxymethyl)piperidin-1-yl]-3-[4-(dimethylamino)phenyl]propan-1-one

• ChemBase编号: 343626
• 分子式: C20H33N3O2
• 平均质量: 347.49492
• 单一同位素质量: 347.25727731
• SMILES: N1(C(=O)CCc2ccc(N(C)C)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)CCc1ccc(cc1)N(C)C
• InChI: InChI=1S/C20H33N3O2/c1-21(2)12-17-11-18(15-24)14-23(13-17)20(25)10-7-16-5-8-19(9-6-16)22(3)4/h5-6,8-9,17-18,24H,7,10-15H2,1-4H3/t17-,18+/m1/s1
• InChIKey: HQWGTMNHCMFYBA-MSOLQXFVSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3R,5S)-3-[(dimethylamino)methyl]-5-(hydroxymethyl)piperidin-1-yl]-3-[4-(dimethylamino)phenyl]propan-1-one
• IUPAC传统名: 1-[(3R,5S)-3-[(dimethylamino)methyl]-5-(hydroxymethyl)piperidin-1-yl]-3-[4-(dimethylamino)phenyl]propan-1-one
• 别名: ((3S*,5R*)-5-[(dimethylamino)methyl]-1-{3-[4-(dimethylamino)phenyl]propanoyl}piperidin-3-yl)methanol

理论计算性质

JChem

• Acid pKa: 15.430077
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.1831322
• LogD (pH = 7.4): -0.79450417
• Log P: 1.3028307
• 摩尔折射率: 104.4826 cm^3
• 极化性: 39.87542 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: 1.41
• LOG S: -3.3
• 极化表面积: 47.02 Å^2
• 可自由旋转的化学键: 7