4-[5-methoxy-2-(pyrrolidine-1-carbonyl)phenoxy]-1-(thiolan-3-yl)piperidine

• ChemBase编号: 616112
• 分子式: C21H30N2O3S
• 平均质量: 390.5395
• 单一同位素质量: 390.19771383
• SMILES: c1(C(=O)N2CCCC2)c(cc(cc1)OC)OC1CCN(CC1)C1CCSC1
• Canonical SMILES: COc1ccc(c(c1)OC1CCN(CC1)C1CSCC1)C(=O)N1CCCC1
• InChI: InChI=1S/C21H30N2O3S/c1-25-18-4-5-19(21(24)23-9-2-3-10-23)20(14-18)26-17-6-11-22(12-7-17)16-8-13-27-15-16/h4-5,14,16-17H,2-3,6-13,15H2,1H3
• InChIKey: JBDMFMGUGZQDOX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[5-methoxy-2-(pyrrolidine-1-carbonyl)phenoxy]-1-(thiolan-3-yl)piperidine
• IUPAC传统名: 4-[5-methoxy-2-(pyrrolidine-1-carbonyl)phenoxy]-1-(thiolan-3-yl)piperidine
• 别名: 4-[5-methoxy-2-(1-pyrrolidinylcarbonyl)phenoxy]-1-(tetrahydro-3-thienyl)piperidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.0643176
• LogD (pH = 7.4): 0.6097452
• Log P: 2.0252924
• 摩尔折射率: 110.59 cm^3
• 极化性: 42.699146 Å^3
• 极化表面积: 42.01 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: 4
• 质子供体: 0
• Log P: 1.87
• LOG S: -3.59
• 极化表面积: 42.01 Å^2
• 可自由旋转的化学键: 4