3-{1-[(5-fluoro-1-methyl-1H-indol-2-yl)methyl]piperidin-3-yl}-N,N-dimethylpropanamide

• ChemBase编号: 350655
• 分子式: C20H28FN3O
• 平均质量: 345.4542232
• 单一同位素质量: 345.22164075
• SMILES: c1(n(c2c(c1)cc(cc2)F)C)CN1CC(CCC(=O)N(C)C)CCC1
• Canonical SMILES: Fc1ccc2c(c1)cc(n2C)CN1CCCC(C1)CCC(=O)N(C)C
• InChI: InChI=1S/C20H28FN3O/c1-22(2)20(25)9-6-15-5-4-10-24(13-15)14-18-12-16-11-17(21)7-8-19(16)23(18)3/h7-8,11-12,15H,4-6,9-10,13-14H2,1-3H3
• InChIKey: XRKFGLCRMUHCKI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{1-[(5-fluoro-1-methyl-1H-indol-2-yl)methyl]piperidin-3-yl}-N,N-dimethylpropanamide
• IUPAC传统名: 3-{1-[(5-fluoro-1-methylindol-2-yl)methyl]piperidin-3-yl}-N,N-dimethylpropanamide
• 别名: 3-{1-[(5-fluoro-1-methyl-1H-indol-2-yl)methyl]-3-piperidinyl}-N,N-dimethylpropanamide

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): -0.27342248
• LogD (pH = 7.4): 1.4428556
• Log P: 2.7244277
• 摩尔折射率: 99.7744 cm^3
• 极化性: 39.202488 Å^3
• 极化表面积: 28.48 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: 2
• 质子供体: 0
• Log P: 2.37
• LOG S: -3.74
• 极化表面积: 28.48 Å^2
• 可自由旋转的化学键: 5