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

• ChemBase编号: 687037
• 分子式: C30H40F3N3O5
• 平均质量: 579.6509096
• 单一同位素质量: 579.29200606
• SMILES: [C@H]1(C(=O)NCCCN2CCOCC2)CN(C[C@H](C1)COc1cc(C(F)(F)F)ccc1)Cc1cc(c(cc1)OC)OC
• Canonical SMILES: COc1cc(ccc1OC)CN1C[C@@H](COc2cccc(c2)C(F)(F)F)C[C@H](C1)C(=O)NCCCN1CCOCC1
• InChI: InChI=1S/C30H40F3N3O5/c1-38-27-8-7-22(16-28(27)39-2)18-36-19-23(21-41-26-6-3-5-25(17-26)30(31,32)33)15-24(20-36)29(37)34-9-4-10-35-11-13-40-14-12-35/h3,5-8,16-17,23-24H,4,9-15,18-21H2,1-2H3,(H,34,37)/t23-,24+/m0/s1
• InChIKey: IKBPGWITJRNIKX-BJKOFHAPSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.497045
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -1.0336683
• LogD (pH = 7.4): 2.095764
• Log P: 3.2870064
• 摩尔折射率: 150.968 cm^3
• 极化性: 57.77757 Å^3
• 极化表面积: 72.5 Å^2
• 可自由旋转的化学键: 13
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 5.12
• LOG S: -3.69
• 极化表面积: 72.5 Å^2
• 可自由旋转的化学键: 10