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

• ChemBase编号: 662639
• 分子式: C29H38FN3O3
• 平均质量: 495.6287232
• 单一同位素质量: 495.28972031
• SMILES: N1([C@H]2[C@H](CN(Cc3c(OCC=C)cccc3)CC2)CCC(=O)OC)CCN(c2c(F)cccc2)CC1
• Canonical SMILES: C=CCOc1ccccc1CN1CC[C@H]([C@H](C1)CCC(=O)OC)N1CCN(CC1)c1ccccc1F
• InChI: InChI=1S/C29H38FN3O3/c1-3-20-36-28-11-7-4-8-24(28)22-31-15-14-26(23(21-31)12-13-29(34)35-2)32-16-18-33(19-17-32)27-10-6-5-9-25(27)30/h3-11,23,26H,1,12-22H2,2H3/t23-,26+/m0/s1
• InChIKey: TVHAMNMBIUTDHF-JYFHCDHNSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-[(3S,4R)-4-[4-(2-fluorophenyl)piperazin-1-yl]-1-{[2-(prop-2-en-1-yloxy)phenyl]methyl}piperidin-3-yl]propanoate
• IUPAC传统名: methyl 3-[(3S,4R)-4-[4-(2-fluorophenyl)piperazin-1-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-(2-fluorophenyl)-1-piperazinyl]-3-piperidinyl}propanoate

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.24980591
• LogD (pH = 7.4): 2.8745759
• Log P: 4.590082
• 摩尔折射率: 142.4956 cm^3
• 极化性: 54.812675 Å^3
• 极化表面积: 45.25 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.86
• LOG S: -4.07
• 极化表面积: 45.25 Å^2
• 可自由旋转的化学键: 10