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

• ChemBase编号: 465253
• 分子式: C20H29ClN2O3
• 平均质量: 380.90886
• 单一同位素质量: 380.18667048
• SMILES: c1(C(=O)N(CCO)C)c(OC2CCN(CC2)C2CCCC2)ccc(c1)Cl
• Canonical SMILES: OCCN(C(=O)c1cc(Cl)ccc1OC1CCN(CC1)C1CCCC1)C
• InChI: InChI=1S/C20H29ClN2O3/c1-22(12-13-24)20(25)18-14-15(21)6-7-19(18)26-17-8-10-23(11-9-17)16-4-2-3-5-16/h6-7,14,16-17,24H,2-5,8-13H2,1H3
• InChIKey: HJPLFRSEGYBIDU-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)-N-methylbenzamide
• IUPAC传统名: 5-chloro-2-[(1-cyclopentylpiperidin-4-yl)oxy]-N-(2-hydroxyethyl)-N-methylbenzamide
• 别名: 5-chloro-2-[(1-cyclopentylpiperidin-4-yl)oxy]-N-(2-hydroxyethyl)-N-methylbenzamide

理论计算性质

JChem

• Acid pKa: 15.574232
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.957243
• LogD (pH = 7.4): 0.38087213
• Log P: 2.4090176
• 摩尔折射率: 104.3544 cm^3
• 极化性: 40.343826 Å^3
• 极化表面积: 53.01 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: 1
• Log P: 2.84
• LOG S: -4.4
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 6