2-(4-fluorophenyl)-N-[2-(2-methoxyethoxy)phenyl]piperidine-1-carboxamide

• ChemBase编号: 581278
• 分子式: C21H25FN2O3
• 平均质量: 372.4332032
• 单一同位素质量: 372.18492089
• SMILES: C(=O)(N1C(c2ccc(cc2)F)CCCC1)Nc1c(OCCOC)cccc1
• Canonical SMILES: COCCOc1ccccc1NC(=O)N1CCCCC1c1ccc(cc1)F
• InChI: InChI=1S/C21H25FN2O3/c1-26-14-15-27-20-8-3-2-6-18(20)23-21(25)24-13-5-4-7-19(24)16-9-11-17(22)12-10-16/h2-3,6,8-12,19H,4-5,7,13-15H2,1H3,(H,23,25)
• InChIKey: NRBFTTZSMXONHG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-fluorophenyl)-N-[2-(2-methoxyethoxy)phenyl]piperidine-1-carboxamide
• IUPAC传统名: 2-(4-fluorophenyl)-N-[2-(2-methoxyethoxy)phenyl]piperidine-1-carboxamide
• 别名: 2-(4-fluorophenyl)-N-[2-(2-methoxyethoxy)phenyl]piperidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 11.836387
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.897424
• LogD (pH = 7.4): 3.8974092
• Log P: 3.8974242
• 摩尔折射率: 103.539 cm^3
• 极化性: 39.1335 Å^3
• 极化表面积: 50.8 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: 3.09
• LOG S: -4.55
• 极化表面积: 50.8 Å^2
• 可自由旋转的化学键: 6