2-(1-methyl-1H-indol-3-yl)-N-{1-[5-(trifluoromethyl)pyridin-2-yl]piperidin-3-yl}acetamide

• ChemBase编号: 571960
• 分子式: C22H23F3N4O
• 平均质量: 416.4394296
• 单一同位素质量: 416.18239604
• SMILES: c1(cn(c2c1cccc2)C)CC(=O)NC1CN(c2ncc(C(F)(F)F)cc2)CCC1
• Canonical SMILES: O=C(Cc1cn(c2c1cccc2)C)NC1CCCN(C1)c1ccc(cn1)C(F)(F)F
• InChI: InChI=1S/C22H23F3N4O/c1-28-13-15(18-6-2-3-7-19(18)28)11-21(30)27-17-5-4-10-29(14-17)20-9-8-16(12-26-20)22(23,24)25/h2-3,6-9,12-13,17H,4-5,10-11,14H2,1H3,(H,27,30)
• InChIKey: NMQXQEZDZHVSRF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1-methyl-1H-indol-3-yl)-N-{1-[5-(trifluoromethyl)pyridin-2-yl]piperidin-3-yl}acetamide
• IUPAC传统名: 2-(1-methylindol-3-yl)-N-{1-[5-(trifluoromethyl)pyridin-2-yl]piperidin-3-yl}acetamide
• 别名: 2-(1-methyl-1H-indol-3-yl)-N-{1-[5-(trifluoromethyl)-2-pyridinyl]-3-piperidinyl}acetamide

理论计算性质

JChem

• Acid pKa: 14.068889
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.7920933
• LogD (pH = 7.4): 3.9771225
• Log P: 3.9801285
• 摩尔折射率: 109.9268 cm^3
• 极化性: 41.4498 Å^3
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 4.24
• LOG S: -7.57
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 4