4-[(1-cyclopentylpiperidin-4-yl)oxy]-N-(2-hydroxy-3-methoxypropyl)-3-methoxybenzamide

• ChemBase编号: 455478
• 分子式: C22H34N2O5
• 平均质量: 406.51576
• 单一同位素质量: 406.2467722
• SMILES: N1(CCC(Oc2c(cc(C(=O)NCC(O)COC)cc2)OC)CC1)C1CCCC1
• Canonical SMILES: COCC(CNC(=O)c1ccc(c(c1)OC)OC1CCN(CC1)C1CCCC1)O
• InChI: InChI=1S/C22H34N2O5/c1-27-15-18(25)14-23-22(26)16-7-8-20(21(13-16)28-2)29-19-9-11-24(12-10-19)17-5-3-4-6-17/h7-8,13,17-19,25H,3-6,9-12,14-15H2,1-2H3,(H,23,26)
• InChIKey: XCFHEAQIDYFTCU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.987031
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.9264827
• LogD (pH = 7.4): -0.57981205
• Log P: 1.4364172
• 摩尔折射率: 111.8298 cm^3
• 极化性: 43.537106 Å^3
• 极化表面积: 80.26 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: 6
• 质子供体: 2
• Log P: 1.25
• LOG S: -3.8
• 极化表面积: 80.26 Å^2
• 可自由旋转的化学键: 7