methyl 3-[(3S,4R)-1-[(5-chloro-2-hydroxyphenyl)methyl]-4-{4-[3-(trifluoromethyl)phenyl]piperazin-1-yl}piperidin-3-yl]propanoate

• ChemBase编号: 665213
• 分子式: C27H33ClF3N3O3
• 平均质量: 540.0174296
• 单一同位素质量: 539.21625427
• SMILES: C(c1cc(N2CCN([C@H]3[C@H](CN(Cc4c(ccc(c4)Cl)O)CC3)CCC(=O)OC)CC2)ccc1)(F)(F)F
• Canonical SMILES: COC(=O)CC[C@H]1CN(CC[C@H]1N1CCN(CC1)c1cccc(c1)C(F)(F)F)Cc1cc(Cl)ccc1O
• InChI: InChI=1S/C27H33ClF3N3O3/c1-37-26(36)8-5-19-17-32(18-20-15-22(28)6-7-25(20)35)10-9-24(19)34-13-11-33(12-14-34)23-4-2-3-21(16-23)27(29,30)31/h2-4,6-7,15-16,19,24,35H,5,8-14,17-18H2,1H3/t19-,24+/m0/s1
• InChIKey: HWRNZASVGMKBNJ-YADARESESA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-[(3S,4R)-1-[(5-chloro-2-hydroxyphenyl)methyl]-4-{4-[3-(trifluoromethyl)phenyl]piperazin-1-yl}piperidin-3-yl]propanoate
• IUPAC传统名: methyl 3-[(3S,4R)-1-[(5-chloro-2-hydroxyphenyl)methyl]-4-{4-[3-(trifluoromethyl)phenyl]piperazin-1-yl}piperidin-3-yl]propanoate
• 别名: methyl 3-((3S*,4R*)-1-(5-chloro-2-hydroxybenzyl)-4-{4-[3-(trifluoromethyl)phenyl]-1-piperazinyl}-3-piperidinyl)propanoate

理论计算性质

JChem

• Acid pKa: 7.9247985
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.43601432
• LogD (pH = 7.4): 3.186199
• Log P: 3.7943919
• 摩尔折射率: 139.4127 cm^3
• 极化性: 52.705498 Å^3
• 极化表面积: 56.25 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: 1
• Log P: 4.83
• LOG S: -5.95
• 极化表面积: 56.25 Å^2
• 可自由旋转的化学键: 7