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

• ChemBase编号: 685128
• 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(Cc2c(ccc(c2)OC)F)CC1
• Canonical SMILES: COc1ccc(c(c1)OC1CCN(CC1)Cc1cc(OC)ccc1F)C(=O)N1CCCC1
• InChI: InChI=1S/C25H31FN2O4/c1-30-20-6-8-23(26)18(15-20)17-27-13-9-19(10-14-27)32-24-16-21(31-2)5-7-22(24)25(29)28-11-3-4-12-28/h5-8,15-16,19H,3-4,9-14,17H2,1-2H3
• InChIKey: XMALDVAMGCIHDC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.3665223
• LogD (pH = 7.4): 2.8734832
• Log P: 3.0980031
• 摩尔折射率: 122.1405 cm^3
• 极化性: 46.620556 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

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.54
• LOG S: -4.08
• 极化表面积: 51.24 Å^2
• 可自由旋转的化学键: 5