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

• ChemBase编号: 862759
• 分子式: C19H27ClN2O3
• 平均质量: 366.88228
• 单一同位素质量: 366.17102041
• SMILES: c1(c(OC2CCN(CC2)C2CCCC2)ccc(c1)Cl)C(=O)NCCO
• Canonical SMILES: OCCNC(=O)c1cc(Cl)ccc1OC1CCN(CC1)C1CCCC1
• InChI: InChI=1S/C19H27ClN2O3/c20-14-5-6-18(17(13-14)19(24)21-9-12-23)25-16-7-10-22(11-8-16)15-3-1-2-4-15/h5-6,13,15-16,23H,1-4,7-12H2,(H,21,24)
• InChIKey: FWBJNPDROOSUQU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-chloro-2-[(1-cyclopentylpiperidin-4-yl)oxy]-N-(2-hydroxyethyl)benzamide
• IUPAC传统名: 5-chloro-2-[(1-cyclopentylpiperidin-4-yl)oxy]-N-(2-hydroxyethyl)benzamide
• 别名: 5-chloro-2-[(1-cyclopentylpiperidin-4-yl)oxy]-N-(2-hydroxyethyl)benzamide

理论计算性质

JChem

• Acid pKa: 13.668047
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.1811457
• LogD (pH = 7.4): 0.15638383
• Log P: 2.1853416
• 摩尔折射率: 99.4577 cm^3
• 极化性: 38.50763 Å^3
• 极化表面积: 61.8 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: 4
• 质子供体: 2
• Log P: 3.0
• LOG S: -4.44
• 极化表面积: 61.8 Å^2
• 可自由旋转的化学键: 6