1-[2-(3-fluorophenyl)ethyl]-N-[(2-methyl-1H-indol-5-yl)methyl]-6-oxopiperidine-3-carboxamide

• ChemBase编号: 772135
• 分子式: C24H26FN3O2
• 平均质量: 407.4805432
• 单一同位素质量: 407.20090531
• SMILES: N1(C(=O)CCC(C(=O)NCc2cc3cc([nH]c3cc2)C)C1)CCc1cc(F)ccc1
• Canonical SMILES: O=C(C1CCC(=O)N(C1)CCc1cccc(c1)F)NCc1ccc2c(c1)cc([nH]2)C
• InChI: InChI=1S/C24H26FN3O2/c1-16-11-20-12-18(5-7-22(20)27-16)14-26-24(30)19-6-8-23(29)28(15-19)10-9-17-3-2-4-21(25)13-17/h2-5,7,11-13,19,27H,6,8-10,14-15H2,1H3,(H,26,30)
• InChIKey: KVTYUIJYDBNVRR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(3-fluorophenyl)ethyl]-N-[(2-methyl-1H-indol-5-yl)methyl]-6-oxopiperidine-3-carboxamide
• IUPAC传统名: 1-[2-(3-fluorophenyl)ethyl]-N-[(2-methyl-1H-indol-5-yl)methyl]-6-oxopiperidine-3-carboxamide
• 别名: 1-[2-(3-fluorophenyl)ethyl]-N-[(2-methyl-1H-indol-5-yl)methyl]-6-oxo-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.0167
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 3.0626535
• LogD (pH = 7.4): 3.0626535
• Log P: 3.0626535
• 摩尔折射率: 114.9932 cm^3
• 极化性: 44.79054 Å^3
• 极化表面积: 65.2 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 2
• Log P: 3.44
• LOG S: -5.5
• 极化表面积: 65.2 Å^2
• 可自由旋转的化学键: 6