1-[(3R,5S)-3-[(dimethylamino)methyl]-5-(hydroxymethyl)piperidin-1-yl]-3-[5-(4-methylphenyl)furan-2-yl]propan-1-one

• ChemBase编号: 693213
• 分子式: C23H32N2O3
• 平均质量: 384.51178
• 单一同位素质量: 384.24129289
• SMILES: N1(C(=O)CCc2oc(cc2)c2ccc(cc2)C)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(o1)c1ccc(cc1)C
• InChI: InChI=1S/C23H32N2O3/c1-17-4-6-20(7-5-17)22-10-8-21(28-22)9-11-23(27)25-14-18(13-24(2)3)12-19(15-25)16-26/h4-8,10,18-19,26H,9,11-16H2,1-3H3/t18-,19+/m1/s1
• InChIKey: RGUPBWRHAKBTFV-MOPGFXCFSA-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-[5-(4-methylphenyl)furan-2-yl]propan-1-one
• IUPAC传统名: 1-[(3R,5S)-3-[(dimethylamino)methyl]-5-(hydroxymethyl)piperidin-1-yl]-3-[5-(4-methylphenyl)furan-2-yl]propan-1-one
• 别名: ((3S*,5R*)-5-[(dimethylamino)methyl]-1-{3-[5-(4-methylphenyl)-2-furyl]propanoyl}piperidin-3-yl)methanol

理论计算性质

JChem

• Acid pKa: 15.430077
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.2043389
• LogD (pH = 7.4): 0.08388201
• Log P: 2.1797738
• 摩尔折射率: 112.6538 cm^3
• 极化性: 44.64331 Å^3
• 极化表面积: 56.92 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: 4
• 质子供体: 1
• Log P: 2.83
• LOG S: -4.85
• 极化表面积: 56.92 Å^2
• 可自由旋转的化学键: 7