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

• ChemBase编号: 742050
• 分子式: C26H36F3N5O3
• 平均质量: 523.5909496
• 单一同位素质量: 523.2770247
• SMILES: c1(n(ccn1)C)CN1C[C@H](C(=O)NCCCN2CCOCC2)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)NCCCN1CCOCC1
• InChI: InChI=1S/C26H36F3N5O3/c1-32-9-7-30-24(32)18-34-16-20(19-37-23-5-2-4-22(15-23)26(27,28)29)14-21(17-34)25(35)31-6-3-8-33-10-12-36-13-11-33/h2,4-5,7,9,15,20-21H,3,6,8,10-14,16-19H2,1H3,(H,31,35)/t20-,21+/m0/s1
• InChIKey: OKIVDEMTGCMXAV-LEWJYISDSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.719112
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.4385027
• LogD (pH = 7.4): 1.3756107
• Log P: 1.7807214
• 摩尔折射率: 135.2201 cm^3
• 极化性: 51.346607 Å^3
• 极化表面积: 71.86 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 3.3
• LOG S: -3.39
• 极化表面积: 71.86 Å^2
• 可自由旋转的化学键: 10