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

• ChemBase编号: 360180
• 分子式: C21H31ClN2O2S
• 平均质量: 411.00104
• 单一同位素质量: 410.17947692
• SMILES: c1(C(=O)N2CCCCC2)c(cc(cc1)Cl)OC1CCN(CC1)C(CSC)C
• Canonical SMILES: CSCC(N1CCC(CC1)Oc1cc(Cl)ccc1C(=O)N1CCCCC1)C
• InChI: InChI=1S/C21H31ClN2O2S/c1-16(15-27-2)23-12-8-18(9-13-23)26-20-14-17(22)6-7-19(20)21(25)24-10-4-3-5-11-24/h6-7,14,16,18H,3-5,8-13,15H2,1-2H3
• InChIKey: NITFCAHWBZOJQO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.6899335
• LogD (pH = 7.4): 2.3497531
• Log P: 3.803728
• 摩尔折射率: 115.3356 cm^3
• 极化性: 44.62205 Å^3
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.98
• LOG S: -4.71
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 5