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

• ChemBase编号: 774936
• 分子式: C27H36FN3O2
• 平均质量: 453.5920432
• 单一同位素质量: 453.27915563
• SMILES: N1([C@H]2[C@H](CN(CC2)Cc2cc(ccc2)C)CCC(=O)OC)CCN(c2c(F)cccc2)CC1
• Canonical SMILES: COC(=O)CC[C@H]1CN(CC[C@H]1N1CCN(CC1)c1ccccc1F)Cc1cccc(c1)C
• InChI: InChI=1S/C27H36FN3O2/c1-21-6-5-7-22(18-21)19-29-13-12-25(23(20-29)10-11-27(32)33-2)30-14-16-31(17-15-30)26-9-4-3-8-24(26)28/h3-9,18,23,25H,10-17,19-20H2,1-2H3/t23-,25+/m0/s1
• InChIKey: BYDMWTFWJFDYPC-UKILVPOCSA-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-[(3-methylphenyl)methyl]piperidin-3-yl]propanoate
• IUPAC传统名: methyl 3-[(3S,4R)-4-[4-(2-fluorophenyl)piperazin-1-yl]-1-[(3-methylphenyl)methyl]piperidin-3-yl]propanoate
• 别名: methyl 3-[(3S*,4R*)-4-[4-(2-fluorophenyl)-1-piperazinyl]-1-(3-methylbenzyl)-3-piperidinyl]propanoate

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.07719454
• LogD (pH = 7.4): 2.3536394
• Log P: 4.529925
• 摩尔折射率: 131.9109 cm^3
• 极化性: 50.61804 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: 3.67
• LOG S: -4.94
• 极化表面积: 36.02 Å^2
• 可自由旋转的化学键: 7