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

• ChemBase编号: 732589
• 分子式: C22H34N2O3S
• 平均质量: 406.58196
• 单一同位素质量: 406.22901396
• SMILES: c1(C(=O)N2CCCC2)c(cc(cc1)OC)OC1CCN(CC1)C(CCSC)C
• Canonical SMILES: COc1ccc(c(c1)OC1CCN(CC1)C(CCSC)C)C(=O)N1CCCC1
• InChI: InChI=1S/C22H34N2O3S/c1-17(10-15-28-3)23-13-8-18(9-14-23)27-21-16-19(26-2)6-7-20(21)22(25)24-11-4-5-12-24/h6-7,16-18H,4-5,8-15H2,1-3H3
• InChIKey: OHOXUWAWULAMTD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[5-methoxy-2-(pyrrolidine-1-carbonyl)phenoxy]-1-[4-(methylsulfanyl)butan-2-yl]piperidine
• IUPAC传统名: 4-[5-methoxy-2-(pyrrolidine-1-carbonyl)phenoxy]-1-[4-(methylsulfanyl)butan-2-yl]piperidine
• 别名: 4-[5-methoxy-2-(1-pyrrolidinylcarbonyl)phenoxy]-1-[1-methyl-3-(methylthio)propyl]piperidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.45994565
• LogD (pH = 7.4): 1.051995
• Log P: 2.8133106
• 摩尔折射率: 117.1044 cm^3
• 极化性: 45.26523 Å^3
• 极化表面积: 42.01 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.84
• LOG S: -3.85
• 极化表面积: 42.01 Å^2
• 可自由旋转的化学键: 6