(3R,5S)-N-[2-(1H-imidazol-4-yl)ethyl]-1-[(1-methyl-1H-imidazol-2-yl)methyl]-5-[3-(trifluoromethyl)phenoxymethyl]piperidine-3-carboxamide

• ChemBase编号: 377887
• 分子式: C24H29F3N6O2
• 平均质量: 490.5212696
• 单一同位素质量: 490.23040886
• SMILES: c1(n(ccn1)C)CN1C[C@H](C(=O)NCCc2nc[nH]c2)C[C@@H](C1)COc1cc(C(F)(F)F)ccc1
• Canonical SMILES: O=C([C@@H]1C[C@H](COc2cccc(c2)C(F)(F)F)CN(C1)Cc1nccn1C)NCCc1nc[nH]c1
• InChI: InChI=1S/C24H29F3N6O2/c1-32-8-7-29-22(32)14-33-12-17(15-35-21-4-2-3-19(10-21)24(25,26)27)9-18(13-33)23(34)30-6-5-20-11-28-16-31-20/h2-4,7-8,10-11,16-18H,5-6,9,12-15H2,1H3,(H,28,31)(H,30,34)/t17-,18+/m0/s1
• InChIKey: ZDKOFFDZGHRSNH-ZWKOTPCHSA-N

名称和登记号

名称

• IUPAC标准名: (3R,5S)-N-[2-(1H-imidazol-4-yl)ethyl]-1-[(1-methyl-1H-imidazol-2-yl)methyl]-5-[3-(trifluoromethyl)phenoxymethyl]piperidine-3-carboxamide
• IUPAC传统名: (3R,5S)-N-[2-(1H-imidazol-4-yl)ethyl]-1-[(1-methylimidazol-2-yl)methyl]-5-[3-(trifluoromethyl)phenoxymethyl]piperidine-3-carboxamide
• 别名: (3R,5S)-N-[2-(1H-imidazol-4-yl)ethyl]-1-[(1-methyl-1H-imidazol-2-yl)methyl]-5-{[3-(trifluoromethyl)phenoxy]methyl}-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.085237
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.65005493
• LogD (pH = 7.4): 1.5346295
• Log P: 1.8451054
• 摩尔折射率: 125.0057 cm^3
• 极化性: 47.078568 Å^3
• 极化表面积: 88.07 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 2.26
• LOG S: -4.73
• 极化表面积: 88.07 Å^2
• 可自由旋转的化学键: 9