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

• ChemBase编号: 763877
• 分子式: C22H32N2O3
• 平均质量: 372.50108
• 单一同位素质量: 372.24129289
• SMILES: c1(C(=O)NC2(CC2)C)c(OC2CCN(CC2)C2CCCC2)ccc(c1)OC
• Canonical SMILES: COc1ccc(c(c1)C(=O)NC1(C)CC1)OC1CCN(CC1)C1CCCC1
• InChI: InChI=1S/C22H32N2O3/c1-22(11-12-22)23-21(25)19-15-18(26-2)7-8-20(19)27-17-9-13-24(14-10-17)16-5-3-4-6-16/h7-8,15-17H,3-6,9-14H2,1-2H3,(H,23,25)
• InChIKey: YCUGMTYAUJUAJC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.951806
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.5130596
• LogD (pH = 7.4): 0.80734026
• Log P: 2.8598688
• 摩尔折射率: 106.6732 cm^3
• 极化性: 41.47612 Å^3
• 极化表面积: 50.8 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: 4
• 质子供体: 1
• Log P: 3.14
• LOG S: -4.6
• 极化表面积: 50.8 Å^2
• 可自由旋转的化学键: 6