methyl 3-[(3S,4R)-1-[(2Z)-2-chloro-3-phenylprop-2-en-1-yl]-4-(dimethylamino)piperidin-3-yl]propanoate

• ChemBase编号: 483183
• 分子式: C20H29ClN2O2
• 平均质量: 364.90946
• 单一同位素质量: 364.19175586
• SMILES: [C@H]1([C@@H](CCN(C1)C/C(=C/c1ccccc1)/Cl)N(C)C)CCC(=O)OC
• Canonical SMILES: COC(=O)CC[C@H]1CN(CC[C@H]1N(C)C)C/C(=C/c1ccccc1)/Cl
• InChI: InChI=1S/C20H29ClN2O2/c1-22(2)19-11-12-23(14-17(19)9-10-20(24)25-3)15-18(21)13-16-7-5-4-6-8-16/h4-8,13,17,19H,9-12,14-15H2,1-3H3/b18-13-/t17-,19+/m0/s1
• InChIKey: WHOMADFPWGIARU-UPAUZKLQSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-[(3S,4R)-1-[(2Z)-2-chloro-3-phenylprop-2-en-1-yl]-4-(dimethylamino)piperidin-3-yl]propanoate
• IUPAC传统名: methyl 3-[(3S,4R)-1-[(2Z)-2-chloro-3-phenylprop-2-en-1-yl]-4-(dimethylamino)piperidin-3-yl]propanoate
• 别名: methyl 3-[(3S*,4R*)-1-[(2Z)-2-chloro-3-phenyl-2-propen-1-yl]-4-(dimethylamino)-3-piperidinyl]propanoate

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.0264893
• LogD (pH = 7.4): 0.13672735
• Log P: 2.9822407
• 摩尔折射率: 105.1395 cm^3
• 极化性: 40.856125 Å^3
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.83
• LOG S: -2.47
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 6