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

• ChemBase编号: 495634
• 分子式: C19H24F3N3
• 平均质量: 351.4091696
• 单一同位素质量: 351.19223244
• SMILES: c1(n(ccn1)C)CN1CC(CCc2cc(C(F)(F)F)ccc2)CCC1
• Canonical SMILES: Cn1ccnc1CN1CCCC(C1)CCc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C19H24F3N3/c1-24-11-9-23-18(24)14-25-10-3-5-16(13-25)8-7-15-4-2-6-17(12-15)19(20,21)22/h2,4,6,9,11-12,16H,3,5,7-8,10,13-14H2,1H3
• InChIKey: NZOQGWBSDAFOAB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(1-methyl-1H-imidazol-2-yl)methyl]-3-{2-[3-(trifluoromethyl)phenyl]ethyl}piperidine
• IUPAC传统名: 1-[(1-methylimidazol-2-yl)methyl]-3-{2-[3-(trifluoromethyl)phenyl]ethyl}piperidine
• 别名: 1-[(1-methyl-1H-imidazol-2-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): 1.9716799
• LogD (pH = 7.4): 3.615492
• Log P: 4.2091436
• 摩尔折射率: 93.6635 cm^3
• 极化性: 34.914528 Å^3
• 极化表面积: 21.06 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 4.16
• LOG S: -4.31
• 极化表面积: 21.06 Å^2
• 可自由旋转的化学键: 6