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

• ChemBase编号: 711797
• 分子式: C24H31F3N6O3
• 平均质量: 508.5365496
• 单一同位素质量: 508.24097354
• SMILES: C1(=O)N(CCNC(=O)[C@H]2CN(Cc3n(ccn3)C)C[C@H](C2)COc2cc(C(F)(F)F)ccc2)CCN1
• Canonical SMILES: O=C([C@@H]1C[C@H](COc2cccc(c2)C(F)(F)F)CN(C1)Cc1nccn1C)NCCN1CCNC1=O
• InChI: InChI=1S/C24H31F3N6O3/c1-31-8-5-28-21(31)15-32-13-17(16-36-20-4-2-3-19(12-20)24(25,26)27)11-18(14-32)22(34)29-6-9-33-10-7-30-23(33)35/h2-5,8,12,17-18H,6-7,9-11,13-16H2,1H3,(H,29,34)(H,30,35)/t17-,18+/m0/s1
• InChIKey: LKJBFWDFSRZPEP-ZWKOTPCHSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.698226
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.821298
• LogD (pH = 7.4): 0.6263129
• Log P: 0.8847621
• 摩尔折射率: 127.1558 cm^3
• 极化性: 47.889828 Å^3
• 极化表面积: 91.73 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: 6
• 质子供体: 2
• Log P: 2.24
• LOG S: -4.99
• 极化表面积: 91.73 Å^2
• 可自由旋转的化学键: 9