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

• ChemBase编号: 648313
• 分子式: C27H35ClFN3O3
• 平均质量: 504.0365032
• 单一同位素质量: 503.2350979
• SMILES: c1(CN2C[C@@H]([C@H](N3CCN(c4c(OC)cccc4)CC3)CC2)CCC(=O)OC)c(F)cccc1Cl
• Canonical SMILES: COC(=O)CC[C@H]1CN(CC[C@H]1N1CCN(CC1)c1ccccc1OC)Cc1c(F)cccc1Cl
• InChI: InChI=1S/C27H35ClFN3O3/c1-34-26-9-4-3-8-25(26)32-16-14-31(15-17-32)24-12-13-30(18-20(24)10-11-27(33)35-2)19-21-22(28)6-5-7-23(21)29/h3-9,20,24H,10-19H2,1-2H3/t20-,24+/m0/s1
• InChIKey: BTZFOWXADSTJFK-GBXCKJPGSA-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-methoxyphenyl)piperazin-1-yl]piperidin-3-yl]propanoate
• IUPAC传统名: methyl 3-[(3S,4R)-1-[(2-chloro-6-fluorophenyl)methyl]-4-[4-(2-methoxyphenyl)piperazin-1-yl]piperidin-3-yl]propanoate
• 别名: methyl 3-{(3S*,4R*)-1-(2-chloro-6-fluorobenzyl)-4-[4-(2-methoxyphenyl)-1-piperazinyl]-3-piperidinyl}propanoate

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.75882095
• LogD (pH = 7.4): 3.0276594
• Log P: 4.462877
• 摩尔折射率: 138.1377 cm^3
• 极化性: 53.26161 Å^3
• 极化表面积: 45.25 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: 5
• 质子供体: 0
• Log P: 4.18
• LOG S: -4.18
• 极化表面积: 45.25 Å^2
• 可自由旋转的化学键: 7