2-[(1-cyclopentylpiperidin-4-yl)oxy]-N-(2,2-dimethyloxan-4-yl)-5-methoxybenzamide

• ChemBase编号: 372113
• 分子式: C25H38N2O4
• 平均质量: 430.58022
• 单一同位素质量: 430.28315771
• SMILES: c1(C(=O)NC2CC(OCC2)(C)C)c(OC2CCN(CC2)C2CCCC2)ccc(c1)OC
• Canonical SMILES: COc1ccc(c(c1)C(=O)NC1CCOC(C1)(C)C)OC1CCN(CC1)C1CCCC1
• InChI: InChI=1S/C25H38N2O4/c1-25(2)17-18(12-15-30-25)26-24(28)22-16-21(29-3)8-9-23(22)31-20-10-13-27(14-11-20)19-6-4-5-7-19/h8-9,16,18-20H,4-7,10-15,17H2,1-3H3,(H,26,28)
• InChIKey: JLIMMAMSMYYYHW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(1-cyclopentylpiperidin-4-yl)oxy]-N-(2,2-dimethyloxan-4-yl)-5-methoxybenzamide
• IUPAC传统名: 2-[(1-cyclopentylpiperidin-4-yl)oxy]-N-(2,2-dimethyloxan-4-yl)-5-methoxybenzamide
• 别名: 2-[(1-cyclopentyl-4-piperidinyl)oxy]-N-(2,2-dimethyltetrahydro-2H-pyran-4-yl)-5-methoxybenzamide

理论计算性质

JChem

• Acid pKa: 13.83289
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.6008892
• LogD (pH = 7.4): 0.71943927
• Log P: 2.7720654
• 摩尔折射率: 122.3563 cm^3
• 极化性: 47.695473 Å^3
• 极化表面积: 60.03 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: 5
• 质子供体: 1
• Log P: 2.96
• LOG S: -5.24
• 极化表面积: 60.03 Å^2
• 可自由旋转的化学键: 5