1-acetyl-N-[(5-fluoro-2,3-dimethyl-1H-indol-7-yl)methyl]piperidine-4-carboxamide

• ChemBase编号: 480057
• 分子式: C19H24FN3O2
• 平均质量: 345.4111632
• 单一同位素质量: 345.18525524
• SMILES: [nH]1c2c(c(c1C)C)cc(cc2CNC(=O)C1CCN(C(=O)C)CC1)F
• Canonical SMILES: Fc1cc(CNC(=O)C2CCN(CC2)C(=O)C)c2c(c1)c(C)c([nH]2)C
• InChI: InChI=1S/C19H24FN3O2/c1-11-12(2)22-18-15(8-16(20)9-17(11)18)10-21-19(25)14-4-6-23(7-5-14)13(3)24/h8-9,14,22H,4-7,10H2,1-3H3,(H,21,25)
• InChIKey: VGISTBHWMNEXMO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-acetyl-N-[(5-fluoro-2,3-dimethyl-1H-indol-7-yl)methyl]piperidine-4-carboxamide
• IUPAC传统名: 1-acetyl-N-[(5-fluoro-2,3-dimethyl-1H-indol-7-yl)methyl]piperidine-4-carboxamide
• 别名: 1-acetyl-N-[(5-fluoro-2,3-dimethyl-1H-indol-7-yl)methyl]-4-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.069121
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 1.5858275
• LogD (pH = 7.4): 1.5858277
• Log P: 1.5858277
• 摩尔折射率: 95.4665 cm^3
• 极化性: 36.969612 Å^3
• 极化表面积: 65.2 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 2
• Log P: 0.86
• LOG S: -3.97
• 极化表面积: 65.2 Å^2
• 可自由旋转的化学键: 3