1-[(3,4-dimethoxyphenyl)methyl]-3-{4-[3-(trifluoromethyl)phenyl]-1H-pyrazol-5-yl}piperidine

• ChemBase编号: 594017
• 分子式: C24H26F3N3O2
• 平均质量: 445.4773496
• 单一同位素质量: 445.19771175
• SMILES: c1(c(C2CN(Cc3cc(c(cc3)OC)OC)CCC2)[nH]nc1)c1cc(C(F)(F)F)ccc1
• Canonical SMILES: COc1cc(ccc1OC)CN1CCCC(C1)c1[nH]ncc1c1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C24H26F3N3O2/c1-31-21-9-8-16(11-22(21)32-2)14-30-10-4-6-18(15-30)23-20(13-28-29-23)17-5-3-7-19(12-17)24(25,26)27/h3,5,7-9,11-13,18H,4,6,10,14-15H2,1-2H3,(H,28,29)
• InChIKey: XZQQWSCOYRNXPN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3,4-dimethoxyphenyl)methyl]-3-{4-[3-(trifluoromethyl)phenyl]-1H-pyrazol-5-yl}piperidine
• IUPAC传统名: 1-[(3,4-dimethoxyphenyl)methyl]-3-{4-[3-(trifluoromethyl)phenyl]-2H-pyrazol-3-yl}piperidine
• 别名: 1-(3,4-dimethoxybenzyl)-3-{4-[3-(trifluoromethyl)phenyl]-1H-pyrazol-5-yl}piperidine

理论计算性质

Provided by Chembridge

• 质子供体: 1
• Log P: 4.8
• LOG S: -6.19
• 极化表面积: 50.38 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 4

JChem

• LogD (pH = 5.5): 1.4448911
• LogD (pH = 7.4): 3.0886588
• Log P: 4.583351
• 摩尔折射率: 118.9657 cm^3
• 极化性: 45.40573 Å^3
• 极化表面积: 50.38 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• Acid pKa: 14.354682
• 质子受体: 4
• 质子供体: 1