methyl 3-[(3S,4R)-4-(dimethylamino)-1-[(4-ethoxyphenyl)methyl]piperidin-3-yl]propanoate

• ChemBase编号: 332661
• 分子式: C20H32N2O3
• 平均质量: 348.47968
• 单一同位素质量: 348.24129289
• SMILES: [C@H]1([C@@H](CCN(C1)Cc1ccc(cc1)OCC)N(C)C)CCC(=O)OC
• Canonical SMILES: CCOc1ccc(cc1)CN1CC[C@H]([C@H](C1)CCC(=O)OC)N(C)C
• InChI: InChI=1S/C20H32N2O3/c1-5-25-18-9-6-16(7-10-18)14-22-13-12-19(21(2)3)17(15-22)8-11-20(23)24-4/h6-7,9-10,17,19H,5,8,11-15H2,1-4H3/t17-,19+/m0/s1
• InChIKey: JAECDPATKKUQJS-PKOBYXMFSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-[(3S,4R)-4-(dimethylamino)-1-[(4-ethoxyphenyl)methyl]piperidin-3-yl]propanoate
• IUPAC传统名: methyl 3-[(3S,4R)-4-(dimethylamino)-1-[(4-ethoxyphenyl)methyl]piperidin-3-yl]propanoate
• 别名: methyl 3-[(3S*,4R*)-4-(dimethylamino)-1-(4-ethoxybenzyl)-3-piperidinyl]propanoate

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -2.7137752
• LogD (pH = 7.4): -0.6794966
• Log P: 2.3346987
• 摩尔折射率: 101.3165 cm^3
• 极化性: 39.873173 Å^3
• 极化表面积: 42.01 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.31
• LOG S: -1.69
• 极化表面积: 42.01 Å^2
• 可自由旋转的化学键: 5