methyl 1-[(3S,5S)-1-(1-benzylpiperidin-4-yl)-5-({[3-(trifluoromethyl)phenyl]methyl}carbamoyl)pyrrolidin-3-yl]-1H-1,2,3-triazole-4-carboxylate

• ChemBase编号: 469315
• 分子式: C29H33F3N6O3
• 平均质量: 570.6059296
• 单一同位素质量: 570.25662361
• SMILES: c1(nnn(c1)[C@H]1C[C@H](N(C1)C1CCN(CC1)Cc1ccccc1)C(=O)NCc1cc(C(F)(F)F)ccc1)C(=O)OC
• Canonical SMILES: COC(=O)c1nnn(c1)[C@@H]1CN([C@@H](C1)C(=O)NCc1cccc(c1)C(F)(F)F)C1CCN(CC1)Cc1ccccc1
• InChI: InChI=1S/C29H33F3N6O3/c1-41-28(40)25-19-38(35-34-25)24-15-26(27(39)33-16-21-8-5-9-22(14-21)29(30,31)32)37(18-24)23-10-12-36(13-11-23)17-20-6-3-2-4-7-20/h2-9,14,19,23-24,26H,10-13,15-18H2,1H3,(H,33,39)/t24-,26-/m0/s1
• InChIKey: IVWCYFMBUSWVQA-AHWVRZQESA-N

名称和登记号

名称

• IUPAC标准名: methyl 1-[(3S,5S)-1-(1-benzylpiperidin-4-yl)-5-({[3-(trifluoromethyl)phenyl]methyl}carbamoyl)pyrrolidin-3-yl]-1H-1,2,3-triazole-4-carboxylate
• IUPAC传统名: methyl 1-[(3S,5S)-1-(1-benzylpiperidin-4-yl)-5-({[3-(trifluoromethyl)phenyl]methyl}carbamoyl)pyrrolidin-3-yl]-1,2,3-triazole-4-carboxylate
• 别名: methyl 1-[(3S,5S)-1-(1-benzyl-4-piperidinyl)-5-({[3-(trifluoromethyl)benzyl]amino}carbonyl)-3-pyrrolidinyl]-1H-1,2,3-triazole-4-carboxylate

理论计算性质

JChem

• Acid pKa: 13.529475
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.2822562
• LogD (pH = 7.4): 1.886074
• Log P: 3.6366775
• 摩尔折射率: 158.7562 cm^3
• 极化性: 55.824203 Å^3
• 极化表面积: 92.59 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 8
• 质子供体: 1
• Log P: 4.78
• LOG S: -5.82
• 极化表面积: 92.59 Å^2
• 可自由旋转的化学键: 8