1-({[(5-fluoro-1H-indol-2-yl)methyl](methyl)carbamoyl}methyl)piperidine-4-carboxamide

• ChemBase编号: 789673
• 分子式: C18H23FN4O2
• 平均质量: 346.3992232
• 单一同位素质量: 346.18050422
• SMILES: c1([nH]c2c(c1)cc(cc2)F)CN(C(=O)CN1CCC(C(=O)N)CC1)C
• Canonical SMILES: NC(=O)C1CCN(CC1)CC(=O)N(Cc1cc2c([nH]1)ccc(c2)F)C
• InChI: InChI=1S/C18H23FN4O2/c1-22(10-15-9-13-8-14(19)2-3-16(13)21-15)17(24)11-23-6-4-12(5-7-23)18(20)25/h2-3,8-9,12,21H,4-7,10-11H2,1H3,(H2,20,25)
• InChIKey: VHHCOURZLRQYEZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-({[(5-fluoro-1H-indol-2-yl)methyl](methyl)carbamoyl}methyl)piperidine-4-carboxamide
• IUPAC传统名: 1-({[(5-fluoro-1H-indol-2-yl)methyl](methyl)carbamoyl}methyl)piperidine-4-carboxamide
• 别名: 1-{2-[[(5-fluoro-1H-indol-2-yl)methyl](methyl)amino]-2-oxoethyl}-4-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.643981
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -1.652201
• LogD (pH = 7.4): 0.031306654
• Log P: 0.4606685
• 摩尔折射率: 93.6854 cm^3
• 极化性: 36.815018 Å^3
• 极化表面积: 82.43 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: 2
• Log P: 0.11
• LOG S: -3.13
• 极化表面积: 82.43 Å^2
• 可自由旋转的化学键: 5