1-cyclopentyl-4-[(5-fluoro-3-methyl-1H-indol-2-yl)methyl]piperazin-2-one

• ChemBase编号: 361396
• 分子式: C19H24FN3O
• 平均质量: 329.4117632
• 单一同位素质量: 329.19034062
• SMILES: c1([nH]c2c(c1C)cc(cc2)F)CN1CC(=O)N(CC1)C1CCCC1
• Canonical SMILES: Fc1ccc2c(c1)c(C)c([nH]2)CN1CCN(C(=O)C1)C1CCCC1
• InChI: InChI=1S/C19H24FN3O/c1-13-16-10-14(20)6-7-17(16)21-18(13)11-22-8-9-23(19(24)12-22)15-4-2-3-5-15/h6-7,10,15,21H,2-5,8-9,11-12H2,1H3
• InChIKey: DXFCOVFNJHWMTN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cyclopentyl-4-[(5-fluoro-3-methyl-1H-indol-2-yl)methyl]piperazin-2-one
• IUPAC传统名: 1-cyclopentyl-4-[(5-fluoro-3-methyl-1H-indol-2-yl)methyl]piperazin-2-one
• 别名: 1-cyclopentyl-4-[(5-fluoro-3-methyl-1H-indol-2-yl)methyl]piperazin-2-one

理论计算性质

JChem

• Acid pKa: 16.810505
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.258443
• LogD (pH = 7.4): 2.8734455
• Log P: 2.8910987
• 摩尔折射率: 92.9667 cm^3
• 极化性: 36.63214 Å^3
• 极化表面积: 39.34 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: 1
• Log P: 2.85
• LOG S: -4.04
• 极化表面积: 39.34 Å^2
• 可自由旋转的化学键: 3