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

• ChemBase编号: 775581
• 分子式: C26H32ClF2N3O2
• 平均质量: 492.0009864
• 单一同位素质量: 491.2151114
• SMILES: c1(CN2C[C@@H]([C@H](N3CCN(c4c(F)cccc4)CC3)CC2)CCC(=O)OC)c(F)cccc1Cl
• Canonical SMILES: COC(=O)CC[C@H]1CN(CC[C@H]1N1CCN(CC1)c1ccccc1F)Cc1c(F)cccc1Cl
• InChI: InChI=1S/C26H32ClF2N3O2/c1-34-26(33)10-9-19-17-30(18-20-21(27)5-4-7-22(20)28)12-11-24(19)31-13-15-32(16-14-31)25-8-3-2-6-23(25)29/h2-8,19,24H,9-18H2,1H3/t19-,24+/m0/s1
• InChIKey: GIQMRVFARWBLNK-YADARESESA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-[(3S,4R)-1-[(2-chloro-6-fluorophenyl)methyl]-4-[4-(2-fluorophenyl)piperazin-1-yl]piperidin-3-yl]propanoate
• IUPAC传统名: methyl 3-[(3S,4R)-1-[(2-chloro-6-fluorophenyl)methyl]-4-[4-(2-fluorophenyl)piperazin-1-yl]piperidin-3-yl]propanoate
• 别名: methyl 3-{(3S*,4R*)-1-(2-chloro-6-fluorobenzyl)-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): 1.2193862
• LogD (pH = 7.4): 3.526384
• Log P: 4.7632504
• 摩尔折射率: 131.8909 cm^3
• 极化性: 50.425423 Å^3
• 极化表面积: 36.02 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 4.03
• LOG S: -4.34
• 极化表面积: 36.02 Å^2
• 可自由旋转的化学键: 7