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

• ChemBase编号: 651846
• 分子式: C20H29ClN2O2S
• 平均质量: 396.97446
• 单一同位素质量: 396.16382686
• SMILES: c1(c(OC2CCN(CC2)C2CCCC2)ccc(c1)Cl)C(=O)NCCSC
• Canonical SMILES: CSCCNC(=O)c1cc(Cl)ccc1OC1CCN(CC1)C1CCCC1
• InChI: InChI=1S/C20H29ClN2O2S/c1-26-13-10-22-20(24)18-14-15(21)6-7-19(18)25-17-8-11-23(12-9-17)16-4-2-3-5-16/h6-7,14,16-17H,2-5,8-13H2,1H3,(H,22,24)
• InChIKey: LQBNENCCECIORX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.69365
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.30131334
• LogD (pH = 7.4): 1.6388116
• Log P: 3.6678128
• 摩尔折射率: 110.2913 cm^3
• 极化性: 42.77158 Å^3
• 极化表面积: 41.57 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: 1
• Log P: 3.94
• LOG S: -5.83
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 6