methyl 3-[(3S,4R)-1-[(6-chloro-4-oxo-4H-chromen-3-yl)methyl]-4-[4-(2-fluorophenyl)piperazin-1-yl]piperidin-3-yl]propanoate

• ChemBase编号: 536290
• 分子式: C29H33ClFN3O4
• 平均质量: 542.0414232
• 单一同位素质量: 541.21436245
• SMILES: c1(c(=O)c2c(oc1)ccc(c2)Cl)CN1C[C@@H]([C@H](N2CCN(c3c(F)cccc3)CC2)CC1)CCC(=O)OC
• Canonical SMILES: COC(=O)CC[C@H]1CN(CC[C@H]1N1CCN(CC1)c1ccccc1F)Cc1coc2c(c1=O)cc(cc2)Cl
• InChI: InChI=1S/C29H33ClFN3O4/c1-37-28(35)9-6-20-17-32(18-21-19-38-27-8-7-22(30)16-23(27)29(21)36)11-10-25(20)33-12-14-34(15-13-33)26-5-3-2-4-24(26)31/h2-5,7-8,16,19-20,25H,6,9-15,17-18H2,1H3/t20-,25+/m0/s1
• InChIKey: JFVCGWZFQVPANJ-NBGIEHNGSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-[(3S,4R)-1-[(6-chloro-4-oxo-4H-chromen-3-yl)methyl]-4-[4-(2-fluorophenyl)piperazin-1-yl]piperidin-3-yl]propanoate
• IUPAC传统名: methyl 3-[(3S,4R)-1-[(6-chloro-4-oxochromen-3-yl)methyl]-4-[4-(2-fluorophenyl)piperazin-1-yl]piperidin-3-yl]propanoate
• 别名: methyl 3-{(3S*,4R*)-1-[(6-chloro-4-oxo-4H-chromen-3-yl)methyl]-4-[4-(2-fluorophenyl)-1-piperazinyl]-3-piperidinyl}propanoate

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.2263546
• LogD (pH = 7.4): 3.3976765
• Log P: 4.198912
• 摩尔折射率: 146.2205 cm^3
• 极化性: 56.03794 Å^3
• 极化表面积: 62.32 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 3.12
• LOG S: -4.46
• 极化表面积: 66.23 Å^2
• 可自由旋转的化学键: 7