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

• ChemBase编号: 353139
• 分子式: C25H28FN3O2
• 平均质量: 421.5071232
• 单一同位素质量: 421.21655537
• SMILES: c1([nH]c2c(c1C)cccc2)CN(C(=O)C1CN(C(=O)CC1)CCc1cc(F)ccc1)C
• Canonical SMILES: Fc1cccc(c1)CCN1CC(CCC1=O)C(=O)N(Cc1[nH]c2c(c1C)cccc2)C
• InChI: InChI=1S/C25H28FN3O2/c1-17-21-8-3-4-9-22(21)27-23(17)16-28(2)25(31)19-10-11-24(30)29(15-19)13-12-18-6-5-7-20(26)14-18/h3-9,14,19,27H,10-13,15-16H2,1-2H3
• InChIKey: CPMCTGWHCDDVEY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.756508
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.5201907
• LogD (pH = 7.4): 3.5201907
• Log P: 3.5201907
• 摩尔折射率: 119.6589 cm^3
• 极化性: 46.635963 Å^3
• 极化表面积: 56.41 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: 1
• Log P: 3.58
• LOG S: -5.56
• 极化表面积: 56.41 Å^2
• 可自由旋转的化学键: 6