N-[(1-{[3-(trifluoromethyl)phenyl]methyl}piperidin-3-yl)methyl]-1H-indazole-3-carboxamide

• ChemBase编号: 333150
• 分子式: C22H23F3N4O
• 平均质量: 416.4394296
• 单一同位素质量: 416.18239604
• SMILES: c1(n[nH]c2c1cccc2)C(=O)NCC1CN(Cc2cc(C(F)(F)F)ccc2)CCC1
• Canonical SMILES: O=C(c1n[nH]c2c1cccc2)NCC1CCCN(C1)Cc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C22H23F3N4O/c23-22(24,25)17-7-3-5-15(11-17)13-29-10-4-6-16(14-29)12-26-21(30)20-18-8-1-2-9-19(18)27-28-20/h1-3,5,7-9,11,16H,4,6,10,12-14H2,(H,26,30)(H,27,28)
• InChIKey: MKSSYFOBQTUJBI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1-{[3-(trifluoromethyl)phenyl]methyl}piperidin-3-yl)methyl]-1H-indazole-3-carboxamide
• IUPAC传统名: N-[(1-{[3-(trifluoromethyl)phenyl]methyl}piperidin-3-yl)methyl]-1H-indazole-3-carboxamide
• 别名: N-({1-[3-(trifluoromethyl)benzyl]-3-piperidinyl}methyl)-1H-indazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 9.229626
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.7019699
• LogD (pH = 7.4): 3.4062216
• Log P: 3.692988
• 摩尔折射率: 110.4328 cm^3
• 极化性: 41.709858 Å^3
• 极化表面积: 61.02 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: 3
• 质子供体: 2
• Log P: 4.56
• LOG S: -6.16
• 极化表面积: 61.02 Å^2
• 可自由旋转的化学键: 5