methyl 3-[(3S,4R)-4-(dimethylamino)-1-{[2-(prop-2-en-1-yloxy)phenyl]methyl}piperidin-3-yl]propanoate

• ChemBase编号: 352309
• 分子式: C21H32N2O3
• 平均质量: 360.49038
• 单一同位素质量: 360.24129289
• SMILES: N1(C[C@@H]([C@@H](CC1)N(C)C)CCC(=O)OC)Cc1c(OCC=C)cccc1
• Canonical SMILES: C=CCOc1ccccc1CN1CC[C@H]([C@H](C1)CCC(=O)OC)N(C)C
• InChI: InChI=1S/C21H32N2O3/c1-5-14-26-20-9-7-6-8-18(20)16-23-13-12-19(22(2)3)17(15-23)10-11-21(24)25-4/h5-9,17,19H,1,10-16H2,2-4H3/t17-,19+/m0/s1
• InChIKey: IRXKQOOYYJIOEX-PKOBYXMFSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-[(3S,4R)-4-(dimethylamino)-1-{[2-(prop-2-en-1-yloxy)phenyl]methyl}piperidin-3-yl]propanoate
• IUPAC传统名: methyl 3-[(3S,4R)-4-(dimethylamino)-1-{[2-(prop-2-en-1-yloxy)phenyl]methyl}piperidin-3-yl]propanoate
• 别名: methyl 3-[(3S*,4R*)-1-[2-(allyloxy)benzyl]-4-(dimethylamino)-3-piperidinyl]propanoate

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -2.193789
• LogD (pH = 7.4): -0.2571747
• Log P: 2.7091405
• 摩尔折射率: 105.7306 cm^3
• 极化性: 41.476986 Å^3
• 极化表面积: 42.01 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.56
• LOG S: -0.91
• 极化表面积: 42.01 Å^2
• 可自由旋转的化学键: 8