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

• ChemBase编号: 552821
• 分子式: C26H33ClFN3O2
• 平均质量: 474.0105232
• 单一同位素质量: 473.22453321
• SMILES: N1([C@H]2[C@H](CN(CC2)Cc2cc(Cl)ccc2)CCC(=O)OC)CCN(c2c(F)cccc2)CC1
• Canonical SMILES: COC(=O)CC[C@H]1CN(CC[C@H]1N1CCN(CC1)c1ccccc1F)Cc1cccc(c1)Cl
• InChI: InChI=1S/C26H33ClFN3O2/c1-33-26(32)10-9-21-19-29(18-20-5-4-6-22(27)17-20)12-11-24(21)30-13-15-31(16-14-30)25-8-3-2-7-23(25)28/h2-8,17,21,24H,9-16,18-19H2,1H3/t21-,24+/m0/s1
• InChIKey: BCWUIJQQPBYEEE-XUZZJYLKSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-[(3S,4R)-1-[(3-chlorophenyl)methyl]-4-[4-(2-fluorophenyl)piperazin-1-yl]piperidin-3-yl]propanoate
• IUPAC传统名: methyl 3-[(3S,4R)-1-[(3-chlorophenyl)methyl]-4-[4-(2-fluorophenyl)piperazin-1-yl]piperidin-3-yl]propanoate
• 别名: methyl 3-{(3S*,4R*)-1-(3-chlorobenzyl)-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): 0.4740056
• LogD (pH = 7.4): 3.0749397
• Log P: 4.6205482
• 摩尔折射率: 131.6745 cm^3
• 极化性: 50.7236 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: 3.88
• LOG S: -5.22
• 极化表面积: 36.02 Å^2
• 可自由旋转的化学键: 7