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

• ChemBase编号: 519774
• 分子式: C23H36N2O5
• 平均质量: 420.54234
• 单一同位素质量: 420.26242226
• SMILES: c1(C(=O)NCC(O)COCC)c(OC2CCN(CC2)C2CCCC2)ccc(c1)OC
• Canonical SMILES: CCOCC(CNC(=O)c1cc(OC)ccc1OC1CCN(CC1)C1CCCC1)O
• InChI: InChI=1S/C23H36N2O5/c1-3-29-16-18(26)15-24-23(27)21-14-20(28-2)8-9-22(21)30-19-10-12-25(13-11-19)17-6-4-5-7-17/h8-9,14,17-19,26H,3-7,10-13,15-16H2,1-2H3,(H,24,27)
• InChIKey: GOSVSSAQCNBPKM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.545085
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.5797427
• LogD (pH = 7.4): -0.2594506
• Log P: 1.7932252
• 摩尔折射率: 116.5784 cm^3
• 极化性: 45.374634 Å^3
• 极化表面积: 80.26 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 2.06
• LOG S: -4.28
• 极化表面积: 80.26 Å^2
• 可自由旋转的化学键: 7