1-[(4-fluoro-3-methoxyphenyl)methyl]-4-[5-methoxy-2-(pyrrolidine-1-carbonyl)phenoxy]piperidine

• ChemBase编号: 703191
• 分子式: C25H31FN2O4
• 平均质量: 442.5230432
• 单一同位素质量: 442.2267857
• SMILES: c1(C(=O)N2CCCC2)c(cc(cc1)OC)OC1CCN(Cc2cc(c(cc2)F)OC)CC1
• Canonical SMILES: COc1ccc(c(c1)OC1CCN(CC1)Cc1ccc(c(c1)OC)F)C(=O)N1CCCC1
• InChI: InChI=1S/C25H31FN2O4/c1-30-20-6-7-21(25(29)28-11-3-4-12-28)23(16-20)32-19-9-13-27(14-10-19)17-18-5-8-22(26)24(15-18)31-2/h5-8,15-16,19H,3-4,9-14,17H2,1-2H3
• InChIKey: ZLKQVTQLQCWEEB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(4-fluoro-3-methoxyphenyl)methyl]-4-[5-methoxy-2-(pyrrolidine-1-carbonyl)phenoxy]piperidine
• IUPAC传统名: 1-[(4-fluoro-3-methoxyphenyl)methyl]-4-[5-methoxy-2-(pyrrolidine-1-carbonyl)phenoxy]piperidine
• 别名: 1-(4-fluoro-3-methoxybenzyl)-4-[5-methoxy-2-(1-pyrrolidinylcarbonyl)phenoxy]piperidine

理论计算性质

JChem

• 极化性: 46.62122 Å^3
• 极化表面积: 51.24 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.1722846
• LogD (pH = 7.4): 2.7807076
• Log P: 3.0980031
• 摩尔折射率: 122.1405 cm^3

Provided by Chembridge

• 极化表面积: 51.24 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 5
• 质子供体: 0
• Log P: 3.34
• LOG S: -3.99