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

• ChemBase编号: 421976
• 分子式: C22H31N3O4
• 平均质量: 401.49924
• 单一同位素质量: 401.23145649
• SMILES: c1(C(=O)N2CCCC2)c(cc(cc1)OC)OC1CCN(C(=O)N2CCCC2)CC1
• Canonical SMILES: COc1ccc(c(c1)OC1CCN(CC1)C(=O)N1CCCC1)C(=O)N1CCCC1
• InChI: InChI=1S/C22H31N3O4/c1-28-18-6-7-19(21(26)23-10-2-3-11-23)20(16-18)29-17-8-14-25(15-9-17)22(27)24-12-4-5-13-24/h6-7,16-17H,2-5,8-15H2,1H3
• InChIKey: YSPGDIPRMLUGCO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[5-methoxy-2-(pyrrolidine-1-carbonyl)phenoxy]-1-(pyrrolidine-1-carbonyl)piperidine
• IUPAC传统名: 4-[5-methoxy-2-(pyrrolidine-1-carbonyl)phenoxy]-1-(pyrrolidine-1-carbonyl)piperidine
• 别名: 4-[5-methoxy-2-(pyrrolidin-1-ylcarbonyl)phenoxy]-1-(pyrrolidin-1-ylcarbonyl)piperidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.1349974
• LogD (pH = 7.4): 1.1349977
• Log P: 1.1349977
• 摩尔折射率: 111.1306 cm^3
• 极化性: 42.324688 Å^3
• 极化表面积: 62.32 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.24
• LOG S: -4.04
• 极化表面积: 62.32 Å^2
• 可自由旋转的化学键: 4