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

• ChemBase编号: 444866
• 分子式: C22H30N2O5
• 平均质量: 402.484
• 单一同位素质量: 402.21547207
• SMILES: c1(C(=O)N2CCCC2)c(cc(cc1)OC)OC1CCN(C(=O)C2OCCC2)CC1
• Canonical SMILES: COc1ccc(c(c1)OC1CCN(CC1)C(=O)C1CCCO1)C(=O)N1CCCC1
• InChI: InChI=1S/C22H30N2O5/c1-27-17-6-7-18(21(25)23-10-2-3-11-23)20(15-17)29-16-8-12-24(13-9-16)22(26)19-5-4-14-28-19/h6-7,15-16,19H,2-5,8-14H2,1H3
• InChIKey: LRJDLLBXFKSBDI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[5-methoxy-2-(pyrrolidine-1-carbonyl)phenoxy]-1-(oxolane-2-carbonyl)piperidine
• IUPAC传统名: 4-[5-methoxy-2-(pyrrolidine-1-carbonyl)phenoxy]-1-(oxolane-2-carbonyl)piperidine
• 别名: 4-[5-methoxy-2-(1-pyrrolidinylcarbonyl)phenoxy]-1-(tetrahydro-2-furanylcarbonyl)piperidine

理论计算性质

JChem

• Acid pKa: 19.951757
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.0590258
• LogD (pH = 7.4): 1.0590259
• Log P: 1.0590259
• 摩尔折射率: 108.8592 cm^3
• 极化性: 41.893753 Å^3
• 极化表面积: 68.31 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.06
• LOG S: -2.36
• 极化表面积: 68.31 Å^2
• 可自由旋转的化学键: 4