3-(5-fluoro-2-methoxybenzoyl)-N-(2-phenylethyl)piperidine-1-carboxamide

• ChemBase编号: 329938
• 分子式: C22H25FN2O3
• 平均质量: 384.4439032
• 单一同位素质量: 384.18492089
• SMILES: c1(C(=O)C2CN(C(=O)NCCc3ccccc3)CCC2)c(ccc(c1)F)OC
• Canonical SMILES: COc1ccc(cc1C(=O)C1CCCN(C1)C(=O)NCCc1ccccc1)F
• InChI: InChI=1S/C22H25FN2O3/c1-28-20-10-9-18(23)14-19(20)21(26)17-8-5-13-25(15-17)22(27)24-12-11-16-6-3-2-4-7-16/h2-4,6-7,9-10,14,17H,5,8,11-13,15H2,1H3,(H,24,27)
• InChIKey: TYVRNLDPBLMWEE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(5-fluoro-2-methoxybenzoyl)-N-(2-phenylethyl)piperidine-1-carboxamide
• IUPAC传统名: 3-(5-fluoro-2-methoxybenzoyl)-N-(2-phenylethyl)piperidine-1-carboxamide
• 别名: 3-(5-fluoro-2-methoxybenzoyl)-N-(2-phenylethyl)-1-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.43601
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.2886164
• LogD (pH = 7.4): 3.2886164
• Log P: 3.2886164
• 摩尔折射率: 105.9249 cm^3
• 极化性: 40.35102 Å^3
• 极化表面积: 58.64 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: 3
• 质子供体: 1
• Log P: 4.28
• LOG S: -5.38
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 5