5-chloro-2-[(1-cyclopentylpiperidin-4-yl)oxy]-N-[3-(methylsulfanyl)propyl]benzamide

• ChemBase编号: 547964
• 分子式: C21H31ClN2O2S
• 平均质量: 411.00104
• 单一同位素质量: 410.17947692
• SMILES: c1(c(OC2CCN(CC2)C2CCCC2)ccc(c1)Cl)C(=O)NCCCSC
• Canonical SMILES: CSCCCNC(=O)c1cc(Cl)ccc1OC1CCN(CC1)C1CCCC1
• InChI: InChI=1S/C21H31ClN2O2S/c1-27-14-4-11-23-21(25)19-15-16(22)7-8-20(19)26-18-9-12-24(13-10-18)17-5-2-3-6-17/h7-8,15,17-18H,2-6,9-14H2,1H3,(H,23,25)
• InChIKey: OKSUGLGUTCKABT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-chloro-2-[(1-cyclopentylpiperidin-4-yl)oxy]-N-[3-(methylsulfanyl)propyl]benzamide
• IUPAC传统名: 5-chloro-2-[(1-cyclopentylpiperidin-4-yl)oxy]-N-[3-(methylsulfanyl)propyl]benzamide
• 别名: 5-chloro-2-[(1-cyclopentyl-4-piperidinyl)oxy]-N-[3-(methylthio)propyl]benzamide

理论计算性质

JChem

• Acid pKa: 13.704611
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.517174
• LogD (pH = 7.4): 1.8546555
• Log P: 3.8836799
• 摩尔折射率: 115.0027 cm^3
• 极化性: 44.610657 Å^3
• 极化表面积: 41.57 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: 3
• 质子供体: 1
• Log P: 4.31
• LOG S: -6.25
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 7