5-({[(3R,5S)-1-benzyl-5-{4-[3-(trifluoromethyl)phenyl]piperazine-1-carbonyl}pyrrolidin-3-yl]amino}methyl)-2-methoxyphenol

• ChemBase编号: 444500
• 分子式: C31H35F3N4O3
• 平均质量: 568.6298096
• 单一同位素质量: 568.26612566
• SMILES: N1([C@H](C(=O)N2CCN(c3cc(C(F)(F)F)ccc3)CC2)C[C@H](C1)NCc1cc(c(cc1)OC)O)Cc1ccccc1
• Canonical SMILES: COc1ccc(cc1O)CN[C@H]1CN([C@@H](C1)C(=O)N1CCN(CC1)c1cccc(c1)C(F)(F)F)Cc1ccccc1
• InChI: InChI=1S/C31H35F3N4O3/c1-41-29-11-10-23(16-28(29)39)19-35-25-18-27(38(21-25)20-22-6-3-2-4-7-22)30(40)37-14-12-36(13-15-37)26-9-5-8-24(17-26)31(32,33)34/h2-11,16-17,25,27,35,39H,12-15,18-21H2,1H3/t25-,27+/m1/s1
• InChIKey: TZKJUSCBBGQGCE-VPUSJEBWSA-N

名称和登记号

名称

• IUPAC标准名: 5-({[(3R,5S)-1-benzyl-5-{4-[3-(trifluoromethyl)phenyl]piperazine-1-carbonyl}pyrrolidin-3-yl]amino}methyl)-2-methoxyphenol
• IUPAC传统名: 5-({[(3R,5S)-1-benzyl-5-{4-[3-(trifluoromethyl)phenyl]piperazine-1-carbonyl}pyrrolidin-3-yl]amino}methyl)-2-methoxyphenol
• 别名: 5-({[(3R,5S)-1-benzyl-5-({4-[3-(trifluoromethyl)phenyl]-1-piperazinyl}carbonyl)-3-pyrrolidinyl]amino}methyl)-2-methoxyphenol

理论计算性质

JChem

• Acid pKa: 9.911514
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 1.5996367
• LogD (pH = 7.4): 3.3319557
• Log P: 4.44254
• 摩尔折射率: 152.9162 cm^3
• 极化性: 57.79259 Å^3
• 极化表面积: 68.28 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: 2
• Log P: 4.59
• LOG S: -5.29
• 极化表面积: 68.28 Å^2
• 可自由旋转的化学键: 7