methyl 3-[(3S,4R)-1-[(2Z)-2-chloro-3-phenylprop-2-en-1-yl]-4-[4-(2-fluorophenyl)piperazin-1-yl]piperidin-3-yl]propanoate

• ChemBase编号: 621865
• 分子式: C28H35ClFN3O2
• 平均质量: 500.0478032
• 单一同位素质量: 499.24018328
• SMILES: N1([C@H]2[C@H](CN(C/C(=C/c3ccccc3)/Cl)CC2)CCC(=O)OC)CCN(c2c(F)cccc2)CC1
• Canonical SMILES: COC(=O)CC[C@H]1CN(CC[C@H]1N1CCN(CC1)c1ccccc1F)C/C(=C/c1ccccc1)/Cl
• InChI: InChI=1S/C28H35ClFN3O2/c1-35-28(34)12-11-23-20-31(21-24(29)19-22-7-3-2-4-8-22)14-13-26(23)32-15-17-33(18-16-32)27-10-6-5-9-25(27)30/h2-10,19,23,26H,11-18,20-21H2,1H3/b24-19-/t23-,26+/m0/s1
• InChIKey: QYURCIXAAKBTGZ-MDEONSAVSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-[(3S,4R)-1-[(2Z)-2-chloro-3-phenylprop-2-en-1-yl]-4-[4-(2-fluorophenyl)piperazin-1-yl]piperidin-3-yl]propanoate
• IUPAC传统名: methyl 3-[(3S,4R)-1-[(2Z)-2-chloro-3-phenylprop-2-en-1-yl]-4-[4-(2-fluorophenyl)piperazin-1-yl]piperidin-3-yl]propanoate
• 别名: methyl 3-{(3S*,4R*)-1-[(2Z)-2-chloro-3-phenyl-2-propen-1-yl]-4-[4-(2-fluorophenyl)-1-piperazinyl]-3-piperidinyl}propanoate

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.2643827
• LogD (pH = 7.4): 3.563412
• Log P: 4.8631825
• 摩尔折射率: 141.9045 cm^3
• 极化性: 54.199432 Å^3
• 极化表面积: 36.02 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 4.14
• LOG S: -5.3
• 极化表面积: 36.02 Å^2
• 可自由旋转的化学键: 8