(3R,5S)-N-[2-(2-oxoimidazolidin-1-yl)ethyl]-1-(pyridin-4-ylmethyl)-5-[3-(trifluoromethyl)phenoxymethyl]piperidine-3-carboxamide

• ChemBase编号: 313971
• 分子式: C25H30F3N5O3
• 平均质量: 505.5326096
• 单一同位素质量: 505.23007451
• SMILES: C1(=O)N(CCNC(=O)[C@H]2CN(C[C@H](C2)COc2cc(C(F)(F)F)ccc2)Cc2ccncc2)CCN1
• Canonical SMILES: O=C([C@@H]1C[C@H](COc2cccc(c2)C(F)(F)F)CN(C1)Cc1ccncc1)NCCN1CCNC1=O
• InChI: InChI=1S/C25H30F3N5O3/c26-25(27,28)21-2-1-3-22(13-21)36-17-19-12-20(16-32(15-19)14-18-4-6-29-7-5-18)23(34)30-8-10-33-11-9-31-24(33)35/h1-7,13,19-20H,8-12,14-17H2,(H,30,34)(H,31,35)/t19-,20+/m0/s1
• InChIKey: IMBCDRGOYUHVKK-VQTJNVASSA-N

名称和登记号

名称

• IUPAC标准名: (3R,5S)-N-[2-(2-oxoimidazolidin-1-yl)ethyl]-1-(pyridin-4-ylmethyl)-5-[3-(trifluoromethyl)phenoxymethyl]piperidine-3-carboxamide
• IUPAC传统名: (3R,5S)-N-[2-(2-oxoimidazolidin-1-yl)ethyl]-1-(pyridin-4-ylmethyl)-5-[3-(trifluoromethyl)phenoxymethyl]piperidine-3-carboxamide
• 别名: (3R,5S)-N-[2-(2-oxo-1-imidazolidinyl)ethyl]-1-(4-pyridinylmethyl)-5-{[3-(trifluoromethyl)phenoxy]methyl}-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.6878195
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.403356
• LogD (pH = 7.4): 0.34736052
• Log P: 1.4887172
• 摩尔折射率: 127.8204 cm^3
• 极化性: 48.353992 Å^3
• 极化表面积: 86.8 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: 5
• 质子供体: 2
• Log P: 2.51
• LOG S: -5.22
• 极化表面积: 86.8 Å^2
• 可自由旋转的化学键: 9