1-[(1-methyl-1H-pyrazol-4-yl)methyl]-3-{2-[3-(trifluoromethyl)phenyl]ethyl}piperidine

• ChemBase编号: 707969
• 分子式: C19H24F3N3
• 平均质量: 351.4091696
• 单一同位素质量: 351.19223244
• SMILES: c1(cn(nc1)C)CN1CC(CCc2cc(C(F)(F)F)ccc2)CCC1
• Canonical SMILES: Cn1ncc(c1)CN1CCCC(C1)CCc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C19H24F3N3/c1-24-12-17(11-23-24)14-25-9-3-5-16(13-25)8-7-15-4-2-6-18(10-15)19(20,21)22/h2,4,6,10-12,16H,3,5,7-9,13-14H2,1H3
• InChIKey: XVFUGIGYAPVJHG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(1-methyl-1H-pyrazol-4-yl)methyl]-3-{2-[3-(trifluoromethyl)phenyl]ethyl}piperidine
• IUPAC传统名: 1-[(1-methylpyrazol-4-yl)methyl]-3-{2-[3-(trifluoromethyl)phenyl]ethyl}piperidine
• 别名: 1-[(1-methyl-1H-pyrazol-4-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): 1.3478056
• LogD (pH = 7.4): 3.009477
• Log P: 4.4586315
• 摩尔折射率: 105.3884 cm^3
• 极化性: 34.90731 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: 3.74
• LOG S: -3.95
• 极化表面积: 21.06 Å^2
• 可自由旋转的化学键: 6