N-{[1-(2-methoxyphenyl)-1H-pyrazol-4-yl]methyl}-1-[5-(trifluoromethyl)pyridin-2-yl]piperidin-3-amine

• ChemBase编号: 747390
• 分子式: C22H24F3N5O
• 平均质量: 431.4540696
• 单一同位素质量: 431.19329507
• SMILES: n1(ncc(c1)CNC1CN(c2ncc(C(F)(F)F)cc2)CCC1)c1c(OC)cccc1
• Canonical SMILES: COc1ccccc1n1ncc(c1)CNC1CCCN(C1)c1ccc(cn1)C(F)(F)F
• InChI: InChI=1S/C22H24F3N5O/c1-31-20-7-3-2-6-19(20)30-14-16(12-28-30)11-26-18-5-4-10-29(15-18)21-9-8-17(13-27-21)22(23,24)25/h2-3,6-9,12-14,18,26H,4-5,10-11,15H2,1H3
• InChIKey: ADMCPVXWVFUHIT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[1-(2-methoxyphenyl)-1H-pyrazol-4-yl]methyl}-1-[5-(trifluoromethyl)pyridin-2-yl]piperidin-3-amine
• IUPAC传统名: N-{[1-(2-methoxyphenyl)pyrazol-4-yl]methyl}-1-[5-(trifluoromethyl)pyridin-2-yl]piperidin-3-amine
• 别名: N-{[1-(2-methoxyphenyl)-1H-pyrazol-4-yl]methyl}-1-[5-(trifluoromethyl)-2-pyridinyl]-3-piperidinamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.0893636
• LogD (pH = 7.4): 2.622589
• Log P: 4.0897045
• 摩尔折射率: 113.99 cm^3
• 极化性: 42.583443 Å^3
• 极化表面积: 55.21 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: 1
• Log P: 4.72
• LOG S: -6.66
• 极化表面积: 55.21 Å^2
• 可自由旋转的化学键: 5