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

• ChemBase编号: 828450
• 分子式: C23H34N2O4
• 平均质量: 402.52706
• 单一同位素质量: 402.25185758
• SMILES: N1(C[C@@H]([C@H](N2CCOCC2)CC1)CCC(=O)OC)Cc1c(OCC=C)cccc1
• Canonical SMILES: C=CCOc1ccccc1CN1CC[C@H]([C@H](C1)CCC(=O)OC)N1CCOCC1
• InChI: InChI=1S/C23H34N2O4/c1-3-14-29-22-7-5-4-6-20(22)18-24-11-10-21(25-12-15-28-16-13-25)19(17-24)8-9-23(26)27-2/h3-7,19,21H,1,8-18H2,2H3/t19-,21+/m0/s1
• InChIKey: FZTVWAFTFMDUHM-PZJWPPBQSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.4654998
• LogD (pH = 7.4): 0.9086505
• Log P: 2.49064
• 摩尔折射率: 114.8051 cm^3
• 极化性: 45.11842 Å^3
• 极化表面积: 51.24 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: 6
• 质子供体: 0
• Log P: 2.63
• LOG S: -0.57
• 极化表面积: 51.24 Å^2
• 可自由旋转的化学键: 9