(3R,5S)-1-[(1-methyl-1H-imidazol-2-yl)methyl]-3-(pyrrolidine-1-carbonyl)-5-[3-(trifluoromethyl)phenoxymethyl]piperidine

• ChemBase编号: 844105
• 分子式: C23H29F3N4O2
• 平均质量: 450.4971696
• 单一同位素质量: 450.22426085
• SMILES: [C@H]1(C(=O)N2CCCC2)CN(Cc2n(ccn2)C)C[C@H](C1)COc1cc(C(F)(F)F)ccc1
• Canonical SMILES: O=C(N1CCCC1)[C@@H]1C[C@H](COc2cccc(c2)C(F)(F)F)CN(C1)Cc1nccn1C
• InChI: InChI=1S/C23H29F3N4O2/c1-28-10-7-27-21(28)15-29-13-17(11-18(14-29)22(31)30-8-2-3-9-30)16-32-20-6-4-5-19(12-20)23(24,25)26/h4-7,10,12,17-18H,2-3,8-9,11,13-16H2,1H3/t17-,18+/m0/s1
• InChIKey: MXBQGLGHTKJYIG-ZWKOTPCHSA-N

名称和登记号

名称

• IUPAC标准名: (3R,5S)-1-[(1-methyl-1H-imidazol-2-yl)methyl]-3-(pyrrolidine-1-carbonyl)-5-[3-(trifluoromethyl)phenoxymethyl]piperidine
• IUPAC传统名: (3R,5S)-1-[(1-methylimidazol-2-yl)methyl]-3-(pyrrolidine-1-carbonyl)-5-[3-(trifluoromethyl)phenoxymethyl]piperidine
• 别名: (3R,5S)-1-[(1-methyl-1H-imidazol-2-yl)methyl]-3-(1-pyrrolidinylcarbonyl)-5-{[3-(trifluoromethyl)phenoxy]methyl}piperidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.8226521
• LogD (pH = 7.4): 2.2818792
• Log P: 2.5500913
• 摩尔折射率: 115.6988 cm^3
• 极化性: 43.598938 Å^3
• 极化表面积: 50.6 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.27
• LOG S: -3.46
• 极化表面积: 50.6 Å^2
• 可自由旋转的化学键: 6