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

• ChemBase编号: 590910
• 分子式: C22H32N2O3
• 平均质量: 372.50108
• 单一同位素质量: 372.24129289
• 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/C22H32N2O3/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/h8-9,14,17-18H,1,4-7,10-13,15H2,2-3H3,(H,23,25)
• InChIKey: FOJRBOIRPNNSEG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(1-cyclopentylpiperidin-4-yl)oxy]-5-methoxy-N-(2-methylprop-2-en-1-yl)benzamide
• IUPAC传统名: 2-[(1-cyclopentylpiperidin-4-yl)oxy]-5-methoxy-N-(2-methylprop-2-en-1-yl)benzamide
• 别名: 2-[(1-cyclopentyl-4-piperidinyl)oxy]-5-methoxy-N-(2-methyl-2-propen-1-yl)benzamide

理论计算性质

JChem

• Acid pKa: 13.728769
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.284609
• LogD (pH = 7.4): 1.0357382
• Log P: 3.0883389
• 摩尔折射率: 108.2685 cm^3
• 极化性: 41.963318 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: 3.46
• LOG S: -4.68
• 极化表面积: 50.8 Å^2
• 可自由旋转的化学键: 6