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

• ChemBase编号: 722009
• 分子式: C25H32N2O4
• 平均质量: 424.53258
• 单一同位素质量: 424.23620751
• SMILES: c1(C(=O)N2CCCC2)c(cc(cc1)OC)OC1CCN(Cc2cc(OC)ccc2)CC1
• Canonical SMILES: COc1ccc(c(c1)OC1CCN(CC1)Cc1cccc(c1)OC)C(=O)N1CCCC1
• InChI: InChI=1S/C25H32N2O4/c1-29-21-7-5-6-19(16-21)18-26-14-10-20(11-15-26)31-24-17-22(30-2)8-9-23(24)25(28)27-12-3-4-13-27/h5-9,16-17,20H,3-4,10-15,18H2,1-2H3
• InChIKey: HLHVKPDXCAKIEB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[5-methoxy-2-(pyrrolidine-1-carbonyl)phenoxy]-1-[(3-methoxyphenyl)methyl]piperidine
• IUPAC传统名: 4-[5-methoxy-2-(pyrrolidine-1-carbonyl)phenoxy]-1-[(3-methoxyphenyl)methyl]piperidine
• 别名: 1-(3-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): 0.4366317
• LogD (pH = 7.4): 2.205844
• Log P: 2.955301
• 摩尔折射率: 121.9241 cm^3
• 极化性: 46.947582 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: 3.25
• LOG S: -3.52
• 极化表面积: 51.24 Å^2
• 可自由旋转的化学键: 5