1-[(1-cyclopropyl-1H-imidazol-5-yl)methyl]-3-{2-[3-(trifluoromethyl)phenyl]ethyl}piperidine

• ChemBase编号: 469721
• 分子式: C21H26F3N3
• 平均质量: 377.4464496
• 单一同位素质量: 377.20788251
• SMILES: n1(c(CN2CC(CCc3cc(C(F)(F)F)ccc3)CCC2)cnc1)C1CC1
• Canonical SMILES: FC(c1cccc(c1)CCC1CCCN(C1)Cc1cncn1C1CC1)(F)F
• InChI: InChI=1S/C21H26F3N3/c22-21(23,24)18-5-1-3-16(11-18)6-7-17-4-2-10-26(13-17)14-20-12-25-15-27(20)19-8-9-19/h1,3,5,11-12,15,17,19H,2,4,6-10,13-14H2
• InChIKey: OOSWQAKVBMXMOV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(1-cyclopropyl-1H-imidazol-5-yl)methyl]-3-{2-[3-(trifluoromethyl)phenyl]ethyl}piperidine
• IUPAC传统名: 1-[(3-cyclopropylimidazol-4-yl)methyl]-3-{2-[3-(trifluoromethyl)phenyl]ethyl}piperidine
• 别名: 1-[(1-cyclopropyl-1H-imidazol-5-yl)methyl]-3-{2-[3-(trifluoromethyl)phenyl]ethyl}piperidine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 1.6342477
• LogD (pH = 7.4): 3.2582514
• Log P: 4.521543
• 摩尔折射率: 101.4252 cm^3
• 极化性: 37.859383 Å^3
• 极化表面积: 21.06 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: 2
• 质子供体: 0
• Log P: 3.73
• LOG S: -4.13
• 极化表面积: 21.06 Å^2
• 可自由旋转的化学键: 7