N-(1-ethyl-2-methyl-1H-indol-5-yl)-4,4-difluoropiperidine-1-carboxamide

• ChemBase编号: 460667
• 分子式: C17H21F2N3O
• 平均质量: 321.3649464
• 单一同位素质量: 321.16526875
• SMILES: n1(c(cc2c1ccc(NC(=O)N1CCC(CC1)(F)F)c2)C)CC
• Canonical SMILES: CCn1c(C)cc2c1ccc(c2)NC(=O)N1CCC(CC1)(F)F
• InChI: InChI=1S/C17H21F2N3O/c1-3-22-12(2)10-13-11-14(4-5-15(13)22)20-16(23)21-8-6-17(18,19)7-9-21/h4-5,10-11H,3,6-9H2,1-2H3,(H,20,23)
• InChIKey: YNSUNKJYWASOMQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-ethyl-2-methyl-1H-indol-5-yl)-4,4-difluoropiperidine-1-carboxamide
• IUPAC传统名: N-(1-ethyl-2-methylindol-5-yl)-4,4-difluoropiperidine-1-carboxamide
• 别名: N-(1-ethyl-2-methyl-1H-indol-5-yl)-4,4-difluoropiperidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 13.194623
• 质子受体: 1
• 质子供体: 1
• LogD (pH = 5.5): 3.2732942
• LogD (pH = 7.4): 3.2732935
• Log P: 3.2732942
• 摩尔折射率: 86.8752 cm^3
• 极化性: 32.942223 Å^3
• 极化表面积: 37.27 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 1
• 质子供体: 1
• Log P: 2.66
• LOG S: -3.81
• 极化表面积: 37.27 Å^2
• 可自由旋转的化学键: 2