2-[(1-cyclopentylpiperidin-4-yl)oxy]-5-methoxy-N-(2-methylpropyl)benzamide

• ChemBase编号: 640924
• 分子式: C22H34N2O3
• 平均质量: 374.51696
• 单一同位素质量: 374.25694296
• SMILES: c1(C(=O)NCC(C)C)c(OC2CCN(CC2)C2CCCC2)ccc(c1)OC
• Canonical SMILES: COc1ccc(c(c1)C(=O)NCC(C)C)OC1CCN(CC1)C1CCCC1
• InChI: InChI=1S/C22H34N2O3/c1-16(2)15-23-22(25)20-14-19(26-3)8-9-21(20)27-18-10-12-24(13-11-18)17-6-4-5-7-17/h8-9,14,16-18H,4-7,10-13,15H2,1-3H3,(H,23,25)
• InChIKey: XZNZQOXNTUXUCV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(1-cyclopentylpiperidin-4-yl)oxy]-5-methoxy-N-(2-methylpropyl)benzamide
• IUPAC传统名: 2-[(1-cyclopentylpiperidin-4-yl)oxy]-5-methoxy-N-(2-methylpropyl)benzamide
• 别名: 2-[(1-cyclopentylpiperidin-4-yl)oxy]-N-isobutyl-5-methoxybenzamide

理论计算性质

JChem

• Acid pKa: 13.7251
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.014956181
• LogD (pH = 7.4): 1.3052837
• Log P: 3.3580308
• 摩尔折射率: 108.568 cm^3
• 极化性: 42.204384 Å^3
• 极化表面积: 50.8 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.64
• LOG S: -5.04
• 极化表面积: 50.8 Å^2
• 可自由旋转的化学键: 7