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

• ChemBase编号: 656701
• 分子式: C24H31F3N4O2
• 平均质量: 464.5237496
• 单一同位素质量: 464.23991091
• SMILES: [C@H]1(C(=O)NCCN(C)C)CN(C[C@H](C1)COc1cc(C(F)(F)F)ccc1)Cc1ccncc1
• Canonical SMILES: CN(CCNC(=O)[C@@H]1C[C@H](COc2cccc(c2)C(F)(F)F)CN(C1)Cc1ccncc1)C
• InChI: InChI=1S/C24H31F3N4O2/c1-30(2)11-10-29-23(32)20-12-19(15-31(16-20)14-18-6-8-28-9-7-18)17-33-22-5-3-4-21(13-22)24(25,26)27/h3-9,13,19-20H,10-12,14-17H2,1-2H3,(H,29,32)/t19-,20+/m0/s1
• InChIKey: VDGKPIGNXOHWRI-VQTJNVASSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.618807
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.2369976
• LogD (pH = 7.4): 0.26221076
• Log P: 2.5432172
• 摩尔折射率: 121.9448 cm^3
• 极化性: 46.316025 Å^3
• 极化表面积: 57.7 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: 5
• 质子供体: 1
• Log P: 3.48
• LOG S: -3.35
• 极化表面积: 57.7 Å^2
• 可自由旋转的化学键: 8