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

• ChemBase编号: 418028
• 分子式: C22H33ClN2O2S
• 平均质量: 425.02762
• 单一同位素质量: 424.19512699
• SMILES: c1(C(=O)N2CCCCC2)c(cc(cc1)Cl)OC1CCN(CC1)C(CCSC)C
• Canonical SMILES: CSCCC(N1CCC(CC1)Oc1cc(Cl)ccc1C(=O)N1CCCCC1)C
• InChI: InChI=1S/C22H33ClN2O2S/c1-17(10-15-28-2)24-13-8-19(9-14-24)27-21-16-18(23)6-7-20(21)22(26)25-11-4-3-5-12-25/h6-7,16-17,19H,3-5,8-15H2,1-2H3
• InChIKey: KDZBBTFNDZSSRS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.75387716
• LogD (pH = 7.4): 2.275869
• Log P: 4.019595
• 摩尔折射率: 120.047 cm^3
• 极化性: 46.461594 Å^3
• 极化表面积: 32.78 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: 3
• 质子供体: 0
• Log P: 4.27
• LOG S: -5.14
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 6