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

• ChemBase编号: 787865
• 分子式: C22H33ClN2O4
• 平均质量: 424.96142
• 单一同位素质量: 424.21288523
• SMILES: c1(C(=O)NCC(O)COCC)c(OC2CCN(CC2)C2CCCC2)ccc(c1)Cl
• Canonical SMILES: CCOCC(CNC(=O)c1cc(Cl)ccc1OC1CCN(CC1)C1CCCC1)O
• InChI: InChI=1S/C22H33ClN2O4/c1-2-28-15-18(26)14-24-22(27)20-13-16(23)7-8-21(20)29-19-9-11-25(12-10-19)17-5-3-4-6-17/h7-8,13,17-19,26H,2-6,9-12,14-15H2,1H3,(H,24,27)
• InChIKey: QXTUWUISPPLZHX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.5281
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.81154317
• LogD (pH = 7.4): 0.5259942
• Log P: 2.5549412
• 摩尔折射率: 114.92 cm^3
• 极化性: 44.730877 Å^3
• 极化表面积: 71.03 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 2.88
• LOG S: -5.13
• 极化表面积: 71.03 Å^2
• 可自由旋转的化学键: 7